Molecule SMILES: [NH3+]C1(CC1)C(O)C([O-])=O
Rotational constants A, B, C (GHz): 2.58949, 1.23491, 1.16431
Dipole moment mu (Debye): 5.0172
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1151.2405
Zero-point vibrational energy (Hartree): 0.147245
Internal energy at 0 K (Hartree): -476.234914
Internal energy at 298.15 K (Hartree): -476.225873
Enthalpy at 298.15 K (Hartree): -476.224929
Free energy at 298.15 K (Hartree): -476.268989
Heat capacity at 298.15 K (cal/mol K): 33.955
Atomization energy at 0 K (kcal/mol): -1707.4513614911
Atomization energy at 298.15 K (kcal/mol): -1717.775139559
Atomization enthalpy at 298.15 K (kcal/mol): -1727.8510515721
Atomization free energy at 298.15 K (kcal/mol): -1585.444159112