Molecule SMILES: CC12CC(=O)C(O1)C=C2
Rotational constants A, B, C (GHz): 3.03226, 1.64739, 1.3935
Dipole moment mu (Debye): 2.799
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 966.9885
Zero-point vibrational energy (Hartree): 0.136158
Internal energy at 0 K (Hartree): -421.846879
Internal energy at 298.15 K (Hartree): -421.839572
Enthalpy at 298.15 K (Hartree): -421.838627
Free energy at 298.15 K (Hartree): -421.878272
Heat capacity at 298.15 K (cal/mol K): 29.461
Atomization energy at 0 K (kcal/mol): -1749.5785506971
Atomization energy at 298.15 K (kcal/mol): -1760.103131645
Atomization enthalpy at 298.15 K (kcal/mol): -1769.585420144
Atomization free energy at 298.15 K (kcal/mol): -1633.137980657