Molecule SMILES: CC12CC=CC(O1)C2=O
Rotational constants A, B, C (GHz): 2.36917, 1.90285, 1.50316
Dipole moment mu (Debye): 2.1164
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 951.0792
Zero-point vibrational energy (Hartree): 0.135627
Internal energy at 0 K (Hartree): -421.832712
Internal energy at 298.15 K (Hartree): -421.82501
Enthalpy at 298.15 K (Hartree): -421.824066
Free energy at 298.15 K (Hartree): -421.864587
Heat capacity at 298.15 K (cal/mol K): 29.982
Atomization energy at 0 K (kcal/mol): -1740.6886306941
Atomization energy at 298.15 K (kcal/mol): -1750.9653455871
Atomization enthalpy at 298.15 K (kcal/mol): -1760.4482615951
Atomization free energy at 298.15 K (kcal/mol): -1624.550519992