Molecule SMILES: OCC(O)(CO)C1CO1
Rotational constants A, B, C (GHz): 2.3645, 1.30843, 1.10144
Dipole moment mu (Debye): 0.71
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1172.8638
Zero-point vibrational energy (Hartree): 0.157624
Internal energy at 0 K (Hartree): -497.259788
Internal energy at 298.15 K (Hartree): -497.250205
Enthalpy at 298.15 K (Hartree): -497.249261
Free energy at 298.15 K (Hartree): -497.294404
Heat capacity at 298.15 K (cal/mol K): 35.684
Atomization energy at 0 K (kcal/mol): -1734.9883389381
Atomization energy at 298.15 K (kcal/mol): -1745.860559872
Atomization enthalpy at 298.15 K (kcal/mol): -1756.52946789
Atomization free energy at 298.15 K (kcal/mol): -1606.6872212891