Molecule SMILES: CC1C2C1C(C)(C)C2=O
Rotational constants A, B, C (GHz): 2.22901, 1.51717, 1.35252
Dipole moment mu (Debye): 3.0565
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1118.996
Zero-point vibrational energy (Hartree): 0.180788
Internal energy at 0 K (Hartree): -387.090156
Internal energy at 298.15 K (Hartree): -387.080707
Enthalpy at 298.15 K (Hartree): -387.079762
Free energy at 298.15 K (Hartree): -387.123729
Heat capacity at 298.15 K (cal/mol K): 36.042
Atomization energy at 0 K (kcal/mol): -2038.227670625
Atomization energy at 298.15 K (kcal/mol): -2050.9629657801
Atomization enthalpy at 298.15 K (kcal/mol): -2062.817238299
Atomization free energy at 298.15 K (kcal/mol): -1896.6691703331