Molecule SMILES: CC1C(C=O)C2CC12C
Rotational constants A, B, C (GHz): 2.76777, 1.36307, 1.14535
Dipole moment mu (Debye): 2.6714
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1169.5892
Zero-point vibrational energy (Hartree): 0.180759
Internal energy at 0 K (Hartree): -387.078988
Internal energy at 298.15 K (Hartree): -387.069551
Enthalpy at 298.15 K (Hartree): -387.068607
Free energy at 298.15 K (Hartree): -387.113116
Heat capacity at 298.15 K (cal/mol K): 35.236
Atomization energy at 0 K (kcal/mol): -2031.219650113
Atomization energy at 298.15 K (kcal/mol): -2043.962475376
Atomization enthalpy at 298.15 K (kcal/mol): -2055.817375404
Atomization free energy at 298.15 K (kcal/mol): -1890.009417316