Molecule SMILES: OCCC1OC1C=O
Rotational constants A, B, C (GHz): 4.70016, 0.9173, 0.82005
Dipole moment mu (Debye): 1.3704
Isotropic polarizability alpha (Bohr^3): 62.82
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1338.8491
Zero-point vibrational energy (Hartree): 0.127914
Internal energy at 0 K (Hartree): -420.851937
Internal energy at 298.15 K (Hartree): -420.843234
Enthalpy at 298.15 K (Hartree): -420.84229
Free energy at 298.15 K (Hartree): -420.886272
Heat capacity at 298.15 K (cal/mol K): 29.923
Atomization energy at 0 K (kcal/mol): -1519.9246894041
Atomization energy at 298.15 K (kcal/mol): -1528.6834600261
Atomization enthalpy at 298.15 K (kcal/mol): -1537.574007538
Atomization free energy at 298.15 K (kcal/mol): -1414.201345575