Molecule SMILES: COC1C2OCOC12
Rotational constants A, B, C (GHz): 3.68497, 1.86072, 1.7393
Dipole moment mu (Debye): 1.6878
Isotropic polarizability alpha (Bohr^3): 60.08
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 823.1856
Zero-point vibrational energy (Hartree): 0.130409
Internal energy at 0 K (Hartree): -420.824284
Internal energy at 298.15 K (Hartree): -420.816949
Enthalpy at 298.15 K (Hartree): -420.816005
Free energy at 298.15 K (Hartree): -420.856149
Heat capacity at 298.15 K (cal/mol K): 26.458
Atomization energy at 0 K (kcal/mol): -1502.572183027
Atomization energy at 298.15 K (kcal/mol): -1512.1893859611
Atomization enthalpy at 298.15 K (kcal/mol): -1521.0799334731
Atomization free energy at 298.15 K (kcal/mol): -1395.298891968