Molecule SMILES: CC1CCC(CO1)C=O
Rotational constants A, B, C (GHz): 4.19409, 0.90728, 0.79315
Dipole moment mu (Debye): 2.951
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1461.3392
Zero-point vibrational energy (Hartree): 0.182417
Internal energy at 0 K (Hartree): -424.25304
Internal energy at 298.15 K (Hartree): -424.243946
Enthalpy at 298.15 K (Hartree): -424.243002
Free energy at 298.15 K (Hartree): -424.287353
Heat capacity at 298.15 K (cal/mol K): 33.949
Atomization energy at 0 K (kcal/mol): -2003.7629938181
Atomization energy at 298.15 K (kcal/mol): -2016.7204271591
Atomization enthalpy at 298.15 K (kcal/mol): -2028.575327187
Atomization free energy at 298.15 K (kcal/mol): -1862.4128265141