Molecule SMILES: [O-]C(=O)C[NH2+]C1CC1
Rotational constants A, B, C (GHz): 4.36777, 1.19826, 1.11992
Dipole moment mu (Debye): 5.1806
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1095.6807
Zero-point vibrational energy (Hartree): 0.142846
Internal energy at 0 K (Hartree): -401.010851
Internal energy at 298.15 K (Hartree): -401.002913
Enthalpy at 298.15 K (Hartree): -401.001969
Free energy at 298.15 K (Hartree): -401.044039
Heat capacity at 298.15 K (cal/mol K): 29.056
Atomization energy at 0 K (kcal/mol): -1607.373716135
Atomization energy at 298.15 K (kcal/mol): -1617.501083886
Atomization enthalpy at 298.15 K (kcal/mol): -1626.984627403
Atomization free energy at 298.15 K (kcal/mol): -1494.19305535