Molecule SMILES: OCC12OC3C1C2C3O
Rotational constants A, B, C (GHz): 3.97604, 1.14354, 1.09546
Dipole moment mu (Debye): 1.859
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1137.4314
Zero-point vibrational energy (Hartree): 0.135051
Internal energy at 0 K (Hartree): -458.876073
Internal energy at 298.15 K (Hartree): -458.868017
Enthalpy at 298.15 K (Hartree): -458.867072
Free energy at 298.15 K (Hartree): -458.908834
Heat capacity at 298.15 K (cal/mol K): 30.835
Atomization energy at 0 K (kcal/mol): -1631.2221956801
Atomization energy at 298.15 K (kcal/mol): -1641.276144878
Atomization enthalpy at 298.15 K (kcal/mol): -1650.758433377
Atomization free energy at 298.15 K (kcal/mol): -1515.38403428