Molecule SMILES: CC12CC1(O)C=CC2
Rotational constants A, B, C (GHz): 2.77402, 2.43435, 1.67573
Dipole moment mu (Debye): 1.2434
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 842.7106
Zero-point vibrational energy (Hartree): 0.153436
Internal energy at 0 K (Hartree): -347.802579
Internal energy at 298.15 K (Hartree): -347.794924
Enthalpy at 298.15 K (Hartree): -347.793979
Free energy at 298.15 K (Hartree): -347.83376
Heat capacity at 298.15 K (cal/mol K): 30.337
Atomization energy at 0 K (kcal/mol): -1761.961185794
Atomization energy at 298.15 K (kcal/mol): -1773.155946354
Atomization enthalpy at 298.15 K (kcal/mol): -1783.231858367
Atomization free energy at 298.15 K (kcal/mol): -1641.399764151