Molecule SMILES: CC12CC1(O)C=CC2O
Rotational constants A, B, C (GHz): 2.37424, 1.68964, 1.27605
Dipole moment mu (Debye): 2.1993
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1050.9245
Zero-point vibrational energy (Hartree): 0.158222
Internal energy at 0 K (Hartree): -423.018094
Internal energy at 298.15 K (Hartree): -423.009298
Enthalpy at 298.15 K (Hartree): -423.008354
Free energy at 298.15 K (Hartree): -423.050823
Heat capacity at 298.15 K (cal/mol K): 34.565
Atomization energy at 0 K (kcal/mol): -1856.6748842181
Atomization energy at 298.15 K (kcal/mol): -1868.042209753
Atomization enthalpy at 298.15 K (kcal/mol): -1878.711117771
Atomization free energy at 298.15 K (kcal/mol): -1727.70170443