Molecule SMILES: OCC1OC1(CO)C=O
Rotational constants A, B, C (GHz): 2.68292, 1.0124, 0.85029
Dipole moment mu (Debye): 2.5796
Isotropic polarizability alpha (Bohr^3): 66.4
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1359.7149
Zero-point vibrational energy (Hartree): 0.132727
Internal energy at 0 K (Hartree): -496.068243
Internal energy at 298.15 K (Hartree): -496.058489
Enthalpy at 298.15 K (Hartree): -496.057545
Free energy at 298.15 K (Hartree): -496.103734
Heat capacity at 298.15 K (cal/mol K): 34.131
Atomization energy at 0 K (kcal/mol): -1615.1347474471
Atomization energy at 298.15 K (kcal/mol): -1624.122558854
Atomization enthalpy at 298.15 K (kcal/mol): -1633.605474862
Atomization free energy at 298.15 K (kcal/mol): -1500.753661945