Molecule SMILES: CC1CC1(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.64849, 1.24618, 0.99159
Dipole moment mu (Debye): 2.6855
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1279.9275
Zero-point vibrational energy (Hartree): 0.181038
Internal energy at 0 K (Hartree): -387.080344
Internal energy at 298.15 K (Hartree): -387.070911
Enthalpy at 298.15 K (Hartree): -387.069967
Free energy at 298.15 K (Hartree): -387.114766
Heat capacity at 298.15 K (cal/mol K): 35.406
Atomization energy at 0 K (kcal/mol): -2032.0705523171
Atomization energy at 298.15 K (kcal/mol): -2044.8158876161
Atomization enthalpy at 298.15 K (kcal/mol): -2056.670787644
Atomization free energy at 298.15 K (kcal/mol): -1891.044807166