Molecule SMILES: OC1CC2CC1C2C=O
Rotational constants A, B, C (GHz): 2.82304, 1.26918, 1.08576
Dipole moment mu (Debye): 4.2145
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1164.0333
Zero-point vibrational energy (Hartree): 0.160113
Internal energy at 0 K (Hartree): -423.018402
Internal energy at 298.15 K (Hartree): -423.010369
Enthalpy at 298.15 K (Hartree): -423.009425
Free energy at 298.15 K (Hartree): -423.051232
Heat capacity at 298.15 K (cal/mol K): 31.088
Atomization energy at 0 K (kcal/mol): -1856.8681569901
Atomization energy at 298.15 K (kcal/mol): -1868.7142718921
Atomization enthalpy at 298.15 K (kcal/mol): -1879.38317991
Atomization free energy at 298.15 K (kcal/mol): -1727.9583556111