Molecule SMILES: OC1CC2CC1(O2)C=O
Rotational constants A, B, C (GHz): 2.59461, 1.70148, 1.29528
Dipole moment mu (Debye): 4.1122
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 995.9838
Zero-point vibrational energy (Hartree): 0.135674
Internal energy at 0 K (Hartree): -458.942537
Internal energy at 298.15 K (Hartree): -458.934803
Enthalpy at 298.15 K (Hartree): -458.933859
Free energy at 298.15 K (Hartree): -458.974946
Heat capacity at 298.15 K (cal/mol K): 29.777
Atomization energy at 0 K (kcal/mol): -1672.9289538561
Atomization energy at 298.15 K (kcal/mol): -1683.184960952
Atomization enthalpy at 298.15 K (kcal/mol): -1692.66787696
Atomization free energy at 298.15 K (kcal/mol): -1556.869909288