Molecule SMILES: [NH3+]C1(C2CC1O2)C([O-])=O
Rotational constants A, B, C (GHz): 2.92548, 1.57538, 1.24671
Dipole moment mu (Debye): 5.9058
Isotropic polarizability alpha (Bohr^3): 64.66
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1000.9313
Zero-point vibrational energy (Hartree): 0.124159
Internal energy at 0 K (Hartree): -474.967055
Internal energy at 298.15 K (Hartree): -474.959338
Enthalpy at 298.15 K (Hartree): -474.958394
Free energy at 298.15 K (Hartree): -474.999337
Heat capacity at 298.15 K (cal/mol K): 30.059
Atomization energy at 0 K (kcal/mol): -1539.7100481741
Atomization energy at 298.15 K (kcal/mol): -1549.0875426701
Atomization enthalpy at 298.15 K (kcal/mol): -1557.9774626731
Atomization free energy at 298.15 K (kcal/mol): -1429.9486839301