Molecule SMILES: O=CC1CC(O1)C=O
Rotational constants A, B, C (GHz): 6.06651, 1.18212, 1.12303
Dipole moment mu (Debye): 4.1304
Isotropic polarizability alpha (Bohr^3): 59.57
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1028.0738
Zero-point vibrational energy (Hartree): 0.104503
Internal energy at 0 K (Hartree): -419.660228
Internal energy at 298.15 K (Hartree): -419.652416
Enthalpy at 298.15 K (Hartree): -419.651472
Free energy at 298.15 K (Hartree): -419.693806
Heat capacity at 298.15 K (cal/mol K): 26.177
Atomization energy at 0 K (kcal/mol): -1399.9681864371
Atomization energy at 298.15 K (kcal/mol): -1407.50896209
Atomization enthalpy at 298.15 K (kcal/mol): -1415.213517592
Atomization free energy at 298.15 K (kcal/mol): -1307.1407800671