Molecule SMILES: OC1CC(OC1=O)C=O
Rotational constants A, B, C (GHz): 3.0235, 1.23649, 0.98859
Dipole moment mu (Debye): 1.4066
Isotropic polarizability alpha (Bohr^3): 61.25
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1150.1935
Zero-point vibrational energy (Hartree): 0.111317
Internal energy at 0 K (Hartree): -494.944137
Internal energy at 298.15 K (Hartree): -494.935892
Enthalpy at 298.15 K (Hartree): -494.934947
Free energy at 298.15 K (Hartree): -494.977829
Heat capacity at 298.15 K (cal/mol K): 29.48
Atomization energy at 0 K (kcal/mol): -1537.5997354071
Atomization energy at 298.15 K (kcal/mol): -1545.7573524071
Atomization enthalpy at 298.15 K (kcal/mol): -1554.0536488961
Atomization free energy at 298.15 K (kcal/mol): -1435.460722986