Molecule SMILES: CC1C2C(=O)C1C2(C)C
Rotational constants A, B, C (GHz): 2.42125, 1.62381, 1.12818
Dipole moment mu (Debye): 3.0555
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1158.3656
Zero-point vibrational energy (Hartree): 0.180717
Internal energy at 0 K (Hartree): -387.065974
Internal energy at 298.15 K (Hartree): -387.056748
Enthalpy at 298.15 K (Hartree): -387.055804
Free energy at 298.15 K (Hartree): -387.099141
Heat capacity at 298.15 K (cal/mol K): 35.819
Atomization energy at 0 K (kcal/mol): -2023.053247987
Atomization energy at 298.15 K (kcal/mol): -2035.9284776491
Atomization enthalpy at 298.15 K (kcal/mol): -2047.783377677
Atomization free energy at 298.15 K (kcal/mol): -1881.239979041