Molecule SMILES: CC12CC(O1)C=CC=C2
Rotational constants A, B, C (GHz): 2.90589, 1.77354, 1.32585
Dipole moment mu (Debye): 1.5324
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1007.4912
Zero-point vibrational energy (Hartree): 0.160753
Internal energy at 0 K (Hartree): -385.885486
Internal energy at 298.15 K (Hartree): -385.878038
Enthalpy at 298.15 K (Hartree): -385.877094
Free energy at 298.15 K (Hartree): -385.916728
Heat capacity at 298.15 K (cal/mol K): 30.735
Atomization energy at 0 K (kcal/mol): -1910.1380235091
Atomization energy at 298.15 K (kcal/mol): -1922.3518586851
Atomization enthalpy at 298.15 K (kcal/mol): -1933.020766703
Atomization free energy at 298.15 K (kcal/mol): -1780.48776151