Molecule SMILES: COC1C2OCC12OC
Rotational constants A, B, C (GHz): 2.64327, 1.31542, 1.04871
Dipole moment mu (Debye): 1.4462
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1212.7377
Zero-point vibrational energy (Hartree): 0.156643
Internal energy at 0 K (Hartree): -460.080376
Internal energy at 298.15 K (Hartree): -460.070957
Enthalpy at 298.15 K (Hartree): -460.070013
Free energy at 298.15 K (Hartree): -460.115057
Heat capacity at 298.15 K (cal/mol K): 33.475
Atomization energy at 0 K (kcal/mol): -1759.0815469931
Atomization energy at 298.15 K (kcal/mol): -1770.0573069121
Atomization enthalpy at 298.15 K (kcal/mol): -1780.7262149301
Atomization free energy at 298.15 K (kcal/mol): -1631.077241101