Molecule SMILES: CC1C(=O)CC1(C)C
Rotational constants A, B, C (GHz): 2.7696, 1.75721, 1.43803
Dipole moment mu (Debye): 2.8652
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 989.9132
Zero-point vibrational energy (Hartree): 0.174554
Internal energy at 0 K (Hartree): -349.02834
Internal energy at 298.15 K (Hartree): -349.019312
Enthalpy at 298.15 K (Hartree): -349.018368
Free energy at 298.15 K (Hartree): -349.061426
Heat capacity at 298.15 K (cal/mol K): 33.955
Atomization energy at 0 K (kcal/mol): -1903.2856252291
Atomization energy at 298.15 K (kcal/mol): -1915.3959214201
Atomization enthalpy at 298.15 K (kcal/mol): -1926.658452952
Atomization free energy at 298.15 K (kcal/mol): -1770.548646459