Molecule SMILES: OCCOCC1CO1
Rotational constants A, B, C (GHz): 5.40574, 0.86597, 0.78467
Dipole moment mu (Debye): 3.6068
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3354
Electronic spatial extent r2 (Bohr^2): 1437.1206
Zero-point vibrational energy (Hartree): 0.152158
Internal energy at 0 K (Hartree): -422.03205
Internal energy at 298.15 K (Hartree): -422.023156
Enthalpy at 298.15 K (Hartree): -422.022212
Free energy at 298.15 K (Hartree): -422.067001
Heat capacity at 298.15 K (cal/mol K): 30.766
Atomization energy at 0 K (kcal/mol): -1632.6045980071
Atomization energy at 298.15 K (kcal/mol): -1643.020619898
Atomization enthalpy at 298.15 K (kcal/mol): -1653.0971594201
Atomization free energy at 298.15 K (kcal/mol): -1513.89683795