Molecule SMILES: CC1CCC=C1C=O
Rotational constants A, B, C (GHz): 3.32464, 1.72354, 1.26996
Dipole moment mu (Debye): 3.3064
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 985.3559
Zero-point vibrational energy (Hartree): 0.15408
Internal energy at 0 K (Hartree): -347.840939
Internal energy at 298.15 K (Hartree): -347.833006
Enthalpy at 298.15 K (Hartree): -347.832062
Free energy at 298.15 K (Hartree): -347.873361
Heat capacity at 298.15 K (cal/mol K): 29.246
Atomization energy at 0 K (kcal/mol): -1786.032431034
Atomization energy at 298.15 K (kcal/mol): -1797.0527440921
Atomization enthalpy at 298.15 K (kcal/mol): -1807.129283614
Atomization free energy at 298.15 K (kcal/mol): -1666.24974806