Molecule SMILES: CC12CC=C(C=O)C1O2
Rotational constants A, B, C (GHz): 3.57116, 1.17793, 0.99384
Dipole moment mu (Debye): 4.128
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1202.4274
Zero-point vibrational energy (Hartree): 0.134646
Internal energy at 0 K (Hartree): -421.837084
Internal energy at 298.15 K (Hartree): -421.828923
Enthalpy at 298.15 K (Hartree): -421.827979
Free energy at 298.15 K (Hartree): -421.869812
Heat capacity at 298.15 K (cal/mol K): 30.662
Atomization energy at 0 K (kcal/mol): -1743.4321000421
Atomization energy at 298.15 K (kcal/mol): -1753.4207883041
Atomization enthalpy at 298.15 K (kcal/mol): -1762.9037043121
Atomization free energy at 298.15 K (kcal/mol): -1627.8292545171