Molecule SMILES: CC1(CO1)C1CC(=O)C1
Rotational constants A, B, C (GHz): 3.67684, 1.04709, 0.92158
Dipole moment mu (Debye): 3.7285
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1291.1029
Zero-point vibrational energy (Hartree): 0.156968
Internal energy at 0 K (Hartree): -423.019024
Internal energy at 298.15 K (Hartree): -423.010198
Enthalpy at 298.15 K (Hartree): -423.009254
Free energy at 298.15 K (Hartree): -423.052823
Heat capacity at 298.15 K (cal/mol K): 33.266
Atomization energy at 0 K (kcal/mol): -1857.2584675881
Atomization energy at 298.15 K (kcal/mol): -1868.606967853
Atomization enthalpy at 298.15 K (kcal/mol): -1879.275875871
Atomization free energy at 298.15 K (kcal/mol): -1728.95672243