Molecule SMILES: OCC12CC(O)(C1)C2O
Rotational constants A, B, C (GHz): 2.82147, 1.25228, 1.02953
Dipole moment mu (Debye): 0.4938
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1193.5749
Zero-point vibrational energy (Hartree): 0.15765
Internal energy at 0 K (Hartree): -460.103341
Internal energy at 298.15 K (Hartree): -460.094059
Enthalpy at 298.15 K (Hartree): -460.093115
Free energy at 298.15 K (Hartree): -460.137078
Heat capacity at 298.15 K (cal/mol K): 35.124
Atomization energy at 0 K (kcal/mol): -1773.4922911781
Atomization energy at 298.15 K (kcal/mol): -1784.55401983
Atomization enthalpy at 298.15 K (kcal/mol): -1795.222927848
Atomization free energy at 298.15 K (kcal/mol): -1644.89561679