Molecule SMILES: CC1OC1C1CC(=O)C1
Rotational constants A, B, C (GHz): 4.47805, 0.8269, 0.75754
Dipole moment mu (Debye): 2.7671
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1501.1591
Zero-point vibrational energy (Hartree): 0.156882
Internal energy at 0 K (Hartree): -423.017006
Internal energy at 298.15 K (Hartree): -423.007938
Enthalpy at 298.15 K (Hartree): -423.006994
Free energy at 298.15 K (Hartree): -423.051972
Heat capacity at 298.15 K (cal/mol K): 33.165
Atomization energy at 0 K (kcal/mol): -1855.9921544261
Atomization energy at 298.15 K (kcal/mol): -1867.1887975131
Atomization enthalpy at 298.15 K (kcal/mol): -1877.857705531
Atomization free energy at 298.15 K (kcal/mol): -1728.4227122711