Molecule SMILES: OCCC(C=O)C1CO1
Rotational constants A, B, C (GHz): 2.53949, 0.94478, 0.74601
Dipole moment mu (Debye): 1.6812
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1512.8478
Zero-point vibrational energy (Hartree): 0.156132
Internal energy at 0 K (Hartree): -460.13422
Internal energy at 298.15 K (Hartree): -460.124027
Enthalpy at 298.15 K (Hartree): -460.123083
Free energy at 298.15 K (Hartree): -460.171214
Heat capacity at 298.15 K (cal/mol K): 34.799
Atomization energy at 0 K (kcal/mol): -1792.8691415891
Atomization energy at 298.15 K (kcal/mol): -1803.3592095421
Atomization enthalpy at 298.15 K (kcal/mol): -1814.0281175601
Atomization free energy at 298.15 K (kcal/mol): -1666.316264014