Molecule SMILES: [O-]C(=O)C12CC1[NH2+]CC2
Rotational constants A, B, C (GHz): 3.11311, 1.3625, 1.11949
Dipole moment mu (Debye): 14.3027
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.1691
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.1516
Electronic spatial extent r2 (Bohr^2): 1102.8309
Zero-point vibrational energy (Hartree): 0.150391
Internal energy at 0 K (Hartree): -439.047551
Internal energy at 298.15 K (Hartree): -439.03971
Enthalpy at 298.15 K (Hartree): -439.038765
Free energy at 298.15 K (Hartree): -439.080286
Heat capacity at 298.15 K (cal/mol K): 30.028
Atomization energy at 0 K (kcal/mol): -1726.5552454871
Atomization energy at 298.15 K (kcal/mol): -1737.632661864
Atomization enthalpy at 298.15 K (kcal/mol): -1747.707946368
Atomization free energy at 298.15 K (kcal/mol): -1603.9632047201