Molecule SMILES: C1OC2C1C1OCC2O1
Rotational constants A, B, C (GHz): 2.99887, 1.86906, 1.83073
Dipole moment mu (Debye): 1.0209
Isotropic polarizability alpha (Bohr^3): 65
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 839.4681
Zero-point vibrational energy (Hartree): 0.139654
Internal energy at 0 K (Hartree): -458.939818
Internal energy at 298.15 K (Hartree): -458.93376
Enthalpy at 298.15 K (Hartree): -458.932816
Free energy at 298.15 K (Hartree): -458.970139
Heat capacity at 298.15 K (cal/mol K): 25.157
Atomization energy at 0 K (kcal/mol): -1671.2227568851
Atomization energy at 298.15 K (kcal/mol): -1682.5304690651
Atomization enthalpy at 298.15 K (kcal/mol): -1692.0133850731
Atomization free energy at 298.15 K (kcal/mol): -1553.8534735251