Molecule SMILES: OCCC1OC(=O)C1O
Rotational constants A, B, C (GHz): 3.14525, 0.89965, 0.78118
Dipole moment mu (Debye): 2.0226
Isotropic polarizability alpha (Bohr^3): 64.98
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1441.6092
Zero-point vibrational energy (Hartree): 0.134108
Internal energy at 0 K (Hartree): -496.109795
Internal energy at 298.15 K (Hartree): -496.100252
Enthalpy at 298.15 K (Hartree): -496.099307
Free energy at 298.15 K (Hartree): -496.145192
Heat capacity at 298.15 K (cal/mol K): 33.096
Atomization energy at 0 K (kcal/mol): -1641.2090014151
Atomization energy at 298.15 K (kcal/mol): -1650.3292172211
Atomization enthalpy at 298.15 K (kcal/mol): -1659.8115057201
Atomization free energy at 298.15 K (kcal/mol): -1526.768930067