Molecule SMILES: OC1CC(=O)CC1=O
Rotational constants A, B, C (GHz): 3.75309, 1.71416, 1.23426
Dipole moment mu (Debye): 1.0147
Isotropic polarizability alpha (Bohr^3): 57.81
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 911.2687
Zero-point vibrational energy (Hartree): 0.105671
Internal energy at 0 K (Hartree): -419.720766
Internal energy at 298.15 K (Hartree): -419.713464
Enthalpy at 298.15 K (Hartree): -419.712519
Free energy at 298.15 K (Hartree): -419.75272
Heat capacity at 298.15 K (cal/mol K): 26.973
Atomization energy at 0 K (kcal/mol): -1437.9563262791
Atomization energy at 298.15 K (kcal/mol): -1445.817131522
Atomization enthalpy at 298.15 K (kcal/mol): -1453.521059515
Atomization free energy at 298.15 K (kcal/mol): -1344.109845293