Molecule SMILES: O=C[C-]1[NH2+]C2CC2C1=O
Rotational constants A, B, C (GHz): 2.98151, 1.39586, 1.05231
Dipole moment mu (Debye): 10.5587
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1111.506
Zero-point vibrational energy (Hartree): 0.125566
Internal energy at 0 K (Hartree): -437.851752
Internal energy at 298.15 K (Hartree): -437.844083
Enthalpy at 298.15 K (Hartree): -437.843139
Free energy at 298.15 K (Hartree): -437.88429
Heat capacity at 298.15 K (cal/mol K): 28.715
Atomization energy at 0 K (kcal/mol): -1604.03223071
Atomization energy at 298.15 K (kcal/mol): -1613.4404731471
Atomization enthalpy at 298.15 K (kcal/mol): -1622.33039315
Atomization free energy at 298.15 K (kcal/mol): -1494.687532442