Molecule SMILES: CC12CC(O1)C=CC2O
Rotational constants A, B, C (GHz): 2.3312, 2.07751, 1.39937
Dipole moment mu (Debye): 2.025
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 974.8179
Zero-point vibrational energy (Hartree): 0.160031
Internal energy at 0 K (Hartree): -423.016645
Internal energy at 298.15 K (Hartree): -423.008874
Enthalpy at 298.15 K (Hartree): -423.00793
Free energy at 298.15 K (Hartree): -423.048315
Heat capacity at 298.15 K (cal/mol K): 31.711
Atomization energy at 0 K (kcal/mol): -1855.7656236771
Atomization energy at 298.15 K (kcal/mol): -1867.776145937
Atomization enthalpy at 298.15 K (kcal/mol): -1878.445053955
Atomization free energy at 298.15 K (kcal/mol): -1726.127911858