Molecule SMILES: [NH3+]C(C1CC1)C([O-])=O
Rotational constants A, B, C (GHz): 3.03518, 1.77441, 1.30821
Dipole moment mu (Debye): 5.0164
Isotropic polarizability alpha (Bohr^3): 63.81
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 956.5696
Zero-point vibrational energy (Hartree): 0.142986
Internal energy at 0 K (Hartree): -401.016951
Internal energy at 298.15 K (Hartree): -401.008908
Enthalpy at 298.15 K (Hartree): -401.007964
Free energy at 298.15 K (Hartree): -401.050098
Heat capacity at 298.15 K (cal/mol K): 29.711
Atomization energy at 0 K (kcal/mol): -1611.2015210351
Atomization energy at 298.15 K (kcal/mol): -1621.2630003411
Atomization enthalpy at 298.15 K (kcal/mol): -1630.7465438581
Atomization free energy at 298.15 K (kcal/mol): -1497.9951323811