Molecule SMILES: COC1C2C3OC1OC23
Rotational constants A, B, C (GHz): 3.6616, 1.42896, 1.37972
Dipole moment mu (Debye): 1.372
Isotropic polarizability alpha (Bohr^3): 65.89
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 989.9451
Zero-point vibrational energy (Hartree): 0.137092
Internal energy at 0 K (Hartree): -458.926986
Internal energy at 298.15 K (Hartree): -458.919941
Enthalpy at 298.15 K (Hartree): -458.918997
Free energy at 298.15 K (Hartree): -458.958786
Heat capacity at 298.15 K (cal/mol K): 27.385
Atomization energy at 0 K (kcal/mol): -1663.1705613971
Atomization energy at 298.15 K (kcal/mol): -1673.8589221941
Atomization enthalpy at 298.15 K (kcal/mol): -1683.341838202
Atomization free energy at 298.15 K (kcal/mol): -1546.729363848