Molecule SMILES: CC1C2CC1(C2)C(C)=O
Rotational constants A, B, C (GHz): 2.38404, 1.4415, 1.16781
Dipole moment mu (Debye): 2.8517
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1171.624
Zero-point vibrational energy (Hartree): 0.181433
Internal energy at 0 K (Hartree): -387.065089
Internal energy at 298.15 K (Hartree): -387.055915
Enthalpy at 298.15 K (Hartree): -387.054971
Free energy at 298.15 K (Hartree): -387.099533
Heat capacity at 298.15 K (cal/mol K): 34.495
Atomization energy at 0 K (kcal/mol): -2022.4979025221
Atomization energy at 298.15 K (kcal/mol): -2035.4057626521
Atomization enthalpy at 298.15 K (kcal/mol): -2047.26066268
Atomization free energy at 298.15 K (kcal/mol): -1881.4859625691