Molecule SMILES: OC1C2CC1(O2)C=O
Rotational constants A, B, C (GHz): 3.10819, 2.04679, 1.5446
Dipole moment mu (Debye): 1.0771
Isotropic polarizability alpha (Bohr^3): 58.84
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 821.6288
Zero-point vibrational energy (Hartree): 0.104959
Internal energy at 0 K (Hartree): -419.603376
Internal energy at 298.15 K (Hartree): -419.595997
Enthalpy at 298.15 K (Hartree): -419.595052
Free energy at 298.15 K (Hartree): -419.63607
Heat capacity at 298.15 K (cal/mol K): 26.58
Atomization energy at 0 K (kcal/mol): -1364.2930447691
Atomization energy at 298.15 K (kcal/mol): -1372.105531819
Atomization enthalpy at 298.15 K (kcal/mol): -1379.809459812
Atomization free energy at 298.15 K (kcal/mol): -1270.9109204431