Molecule SMILES: OC1C2CC1(O)C2=O
Rotational constants A, B, C (GHz): 3.24094, 2.02955, 1.62519
Dipole moment mu (Debye): 2.0155
Isotropic polarizability alpha (Bohr^3): 57.81
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 801.1298
Zero-point vibrational energy (Hartree): 0.105789
Internal energy at 0 K (Hartree): -419.63043
Internal energy at 298.15 K (Hartree): -419.622983
Enthalpy at 298.15 K (Hartree): -419.622039
Free energy at 298.15 K (Hartree): -419.66199
Heat capacity at 298.15 K (cal/mol K): 27.684
Atomization energy at 0 K (kcal/mol): -1381.2696732551
Atomization energy at 298.15 K (kcal/mol): -1389.039489693
Atomization enthalpy at 298.15 K (kcal/mol): -1396.744045195
Atomization free energy at 298.15 K (kcal/mol): -1287.175953723