Molecule SMILES: CC12CC1C1(CO1)C=C2
Rotational constants A, B, C (GHz): 3.56208, 1.30648, 1.18366
Dipole moment mu (Debye): 1.9935
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1116.7933
Zero-point vibrational energy (Hartree): 0.159244
Internal energy at 0 K (Hartree): -385.869537
Internal energy at 298.15 K (Hartree): -385.861658
Enthalpy at 298.15 K (Hartree): -385.860714
Free energy at 298.15 K (Hartree): -385.901506
Heat capacity at 298.15 K (cal/mol K): 31.599
Atomization energy at 0 K (kcal/mol): -1900.129882468
Atomization energy at 298.15 K (kcal/mol): -1912.0732612651
Atomization enthalpy at 298.15 K (kcal/mol): -1922.742169283
Atomization free energy at 298.15 K (kcal/mol): -1770.9358195121