Molecule SMILES: CC12CC1(O)CC2C=O
Rotational constants A, B, C (GHz): 2.78193, 1.20727, 1.03856
Dipole moment mu (Debye): 1.9703
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1208.3704
Zero-point vibrational energy (Hartree): 0.156972
Internal energy at 0 K (Hartree): -423.006942
Internal energy at 298.15 K (Hartree): -422.997827
Enthalpy at 298.15 K (Hartree): -422.996883
Free energy at 298.15 K (Hartree): -423.040864
Heat capacity at 298.15 K (cal/mol K): 34.202
Atomization energy at 0 K (kcal/mol): -1849.6769038501
Atomization energy at 298.15 K (kcal/mol): -1860.844054014
Atomization enthalpy at 298.15 K (kcal/mol): -1871.5129620321
Atomization free energy at 298.15 K (kcal/mol): -1721.452342299