Molecule SMILES: CC1OCC1C(C)=O
Rotational constants A, B, C (GHz): 3.17141, 1.63982, 1.40545
Dipole moment mu (Debye): 3.2615
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 969.5336
Zero-point vibrational energy (Hartree): 0.151817
Internal energy at 0 K (Hartree): -384.944754
Internal energy at 298.15 K (Hartree): -384.935994
Enthalpy at 298.15 K (Hartree): -384.93505
Free energy at 298.15 K (Hartree): -384.978951
Heat capacity at 298.15 K (cal/mol K): 30.832
Atomization energy at 0 K (kcal/mol): -1714.501425106
Atomization energy at 298.15 K (kcal/mol): -1725.002160712
Atomization enthalpy at 298.15 K (kcal/mol): -1735.078700234
Atomization free energy at 298.15 K (kcal/mol): -1595.576546935