Molecule SMILES: [O-]C(=O)C1C[NH2+]C1
Rotational constants A, B, C (GHz): 5.3462, 2.118, 1.96036
Dipole moment mu (Debye): 5.5228
Isotropic polarizability alpha (Bohr^3): 53.35
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 684.6153
Zero-point vibrational energy (Hartree): 0.115736
Internal energy at 0 K (Hartree): -361.722327
Internal energy at 298.15 K (Hartree): -361.716201
Enthalpy at 298.15 K (Hartree): -361.715257
Free energy at 298.15 K (Hartree): -361.752426
Heat capacity at 298.15 K (cal/mol K): 22.655
Atomization energy at 0 K (kcal/mol): -1330.5129802811
Atomization energy at 298.15 K (kcal/mol): -1339.111108599
Atomization enthalpy at 298.15 K (kcal/mol): -1346.81629161
Atomization free energy at 298.15 K (kcal/mol): -1237.892024372