Molecule SMILES: CC12CCC1(O)C2C=O
Rotational constants A, B, C (GHz): 2.32415, 1.31618, 1.17667
Dipole moment mu (Debye): 3.0489
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1167.0845
Zero-point vibrational energy (Hartree): 0.157108
Internal energy at 0 K (Hartree): -423.009886
Internal energy at 298.15 K (Hartree): -423.000716
Enthalpy at 298.15 K (Hartree): -422.999772
Free energy at 298.15 K (Hartree): -423.043519
Heat capacity at 298.15 K (cal/mol K): 34.381
Atomization energy at 0 K (kcal/mol): -1851.5242903461
Atomization energy at 298.15 K (kcal/mol): -1862.6569275151
Atomization enthalpy at 298.15 K (kcal/mol): -1873.325835533
Atomization free energy at 298.15 K (kcal/mol): -1723.1183786941