Molecule SMILES: CC12CC(=O)C=C1CO2
Rotational constants A, B, C (GHz): 3.19745, 1.41659, 1.17699
Dipole moment mu (Debye): 2.9091
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1062.6963
Zero-point vibrational energy (Hartree): 0.13554
Internal energy at 0 K (Hartree): -421.821698
Internal energy at 298.15 K (Hartree): -421.813978
Enthalpy at 298.15 K (Hartree): -421.813034
Free energy at 298.15 K (Hartree): -421.853745
Heat capacity at 298.15 K (cal/mol K): 30.056
Atomization energy at 0 K (kcal/mol): -1733.7772465681
Atomization energy at 298.15 K (kcal/mol): -1744.0426662991
Atomization enthalpy at 298.15 K (kcal/mol): -1753.5255823071
Atomization free energy at 298.15 K (kcal/mol): -1617.747067414