Molecule SMILES: CC12CC(O1)(C=O)C=C2
Rotational constants A, B, C (GHz): 4.03815, 1.25761, 1.12757
Dipole moment mu (Debye): 2.9025
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1101.5015
Zero-point vibrational energy (Hartree): 0.133745
Internal energy at 0 K (Hartree): -421.790571
Internal energy at 298.15 K (Hartree): -421.782493
Enthalpy at 298.15 K (Hartree): -421.781549
Free energy at 298.15 K (Hartree): -421.82313
Heat capacity at 298.15 K (cal/mol K): 31.023
Atomization energy at 0 K (kcal/mol): -1714.2447739251
Atomization energy at 298.15 K (kcal/mol): -1724.285545434
Atomization enthalpy at 298.15 K (kcal/mol): -1733.768461442
Atomization free energy at 298.15 K (kcal/mol): -1598.535879379