Molecule SMILES: O=CCN1C2CC2C1=O
Rotational constants A, B, C (GHz): 2.8327, 1.23841, 1.0037
Dipole moment mu (Debye): 2.9438
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1173.9586
Zero-point vibrational energy (Hartree): 0.122973
Internal energy at 0 K (Hartree): -437.876057
Internal energy at 298.15 K (Hartree): -437.867811
Enthalpy at 298.15 K (Hartree): -437.866867
Free energy at 298.15 K (Hartree): -437.910214
Heat capacity at 298.15 K (cal/mol K): 29.543
Atomization energy at 0 K (kcal/mol): -1619.283836955
Atomization energy at 298.15 K (kcal/mol): -1628.3300066991
Atomization enthalpy at 298.15 K (kcal/mol): -1637.219926702
Atomization free energy at 298.15 K (kcal/mol): -1510.955075758