Molecule SMILES: CC12C=CC3(O)C1CC23
Rotational constants A, B, C (GHz): 2.94952, 1.85916, 1.33282
Dipole moment mu (Debye): 1.3319
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 984.1102
Zero-point vibrational energy (Hartree): 0.158957
Internal energy at 0 K (Hartree): -385.835501
Internal energy at 298.15 K (Hartree): -385.827851
Enthalpy at 298.15 K (Hartree): -385.826907
Free energy at 298.15 K (Hartree): -385.866775
Heat capacity at 298.15 K (cal/mol K): 31.966
Atomization energy at 0 K (kcal/mol): -1878.7719861441
Atomization energy at 298.15 K (kcal/mol): -1890.8590645021
Atomization enthalpy at 298.15 K (kcal/mol): -1901.52797252
Atomization free energy at 298.15 K (kcal/mol): -1749.1418044331