Molecule SMILES: OC1CC1(C=O)C=O
Rotational constants A, B, C (GHz): 3.37475, 1.74569, 1.35695
Dipole moment mu (Debye): 0.8454
Isotropic polarizability alpha (Bohr^3): 61.81
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 886.0748
Zero-point vibrational energy (Hartree): 0.104686
Internal energy at 0 K (Hartree): -419.684298
Internal energy at 298.15 K (Hartree): -419.676626
Enthalpy at 298.15 K (Hartree): -419.675682
Free energy at 298.15 K (Hartree): -419.716057
Heat capacity at 298.15 K (cal/mol K): 28.041
Atomization energy at 0 K (kcal/mol): -1415.0723280671
Atomization energy at 298.15 K (kcal/mol): -1422.7009549801
Atomization enthalpy at 298.15 K (kcal/mol): -1430.405510482
Atomization free energy at 298.15 K (kcal/mol): -1321.103482826