Molecule SMILES: CC12CC3C1C3(O)C=C2
Rotational constants A, B, C (GHz): 3.25347, 1.53885, 1.35282
Dipole moment mu (Debye): 1.3216
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1017.4583
Zero-point vibrational energy (Hartree): 0.159014
Internal energy at 0 K (Hartree): -385.859696
Internal energy at 298.15 K (Hartree): -385.851966
Enthalpy at 298.15 K (Hartree): -385.851021
Free energy at 298.15 K (Hartree): -385.89105
Heat capacity at 298.15 K (cal/mol K): 32.176
Atomization energy at 0 K (kcal/mol): -1893.954566399
Atomization energy at 298.15 K (kcal/mol): -1905.9914440371
Atomization enthalpy at 298.15 K (kcal/mol): -1916.659724546
Atomization free energy at 298.15 K (kcal/mol): -1764.3745854081