Molecule SMILES: CC1C(C=O)C1(C)C=O
Rotational constants A, B, C (GHz): 1.97112, 1.23809, 1.06263
Dipole moment mu (Debye): 4.0556
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1264.098
Zero-point vibrational energy (Hartree): 0.155596
Internal energy at 0 K (Hartree): -423.041174
Internal energy at 298.15 K (Hartree): -423.031063
Enthalpy at 298.15 K (Hartree): -423.030118
Free energy at 298.15 K (Hartree): -423.076416
Heat capacity at 298.15 K (cal/mol K): 35.642
Atomization energy at 0 K (kcal/mol): -1871.1577919381
Atomization energy at 298.15 K (kcal/mol): -1881.6999431381
Atomization enthalpy at 298.15 K (kcal/mol): -1892.3682236471
Atomization free energy at 298.15 K (kcal/mol): -1743.761542267