Molecule SMILES: OC1C2CC(C2)C1=O
Rotational constants A, B, C (GHz): 3.08992, 2.38831, 1.76094
Dipole moment mu (Debye): 2.3294
Isotropic polarizability alpha (Bohr^3): 64.03
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 778.9091
Zero-point vibrational energy (Hartree): 0.132254
Internal energy at 0 K (Hartree): -383.741452
Internal energy at 298.15 K (Hartree): -383.734895
Enthalpy at 298.15 K (Hartree): -383.733951
Free energy at 298.15 K (Hartree): -383.772002
Heat capacity at 298.15 K (cal/mol K): 25.943
Atomization energy at 0 K (kcal/mol): -1587.270210302
Atomization energy at 298.15 K (kcal/mol): -1597.3762427471
Atomization enthalpy at 298.15 K (kcal/mol): -1606.266790259
Atomization free energy at 298.15 K (kcal/mol): -1479.42776858