Molecule SMILES: CC1C(=O)C=CC1(C)C
Rotational constants A, B, C (GHz): 2.38328, 1.49168, 1.16396
Dipole moment mu (Debye): 3.484
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1161.3521
Zero-point vibrational energy (Hartree): 0.181523
Internal energy at 0 K (Hartree): -387.139104
Internal energy at 298.15 K (Hartree): -387.129788
Enthalpy at 298.15 K (Hartree): -387.128843
Free energy at 298.15 K (Hartree): -387.172733
Heat capacity at 298.15 K (cal/mol K): 35.899
Atomization energy at 0 K (kcal/mol): -2068.942981157
Atomization energy at 298.15 K (kcal/mol): -2081.761735009
Atomization enthalpy at 298.15 K (kcal/mol): -2093.616007528
Atomization free energy at 298.15 K (kcal/mol): -1927.419621369