Molecule SMILES: COC1COC1C1CO1
Rotational constants A, B, C (GHz): 2.82697, 1.28725, 1.05239
Dipole moment mu (Debye): 1.9825
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1202.8047
Zero-point vibrational energy (Hartree): 0.157826
Internal energy at 0 K (Hartree): -460.098613
Internal energy at 298.15 K (Hartree): -460.089647
Enthalpy at 298.15 K (Hartree): -460.088702
Free energy at 298.15 K (Hartree): -460.132981
Heat capacity at 298.15 K (cal/mol K): 32.002
Atomization energy at 0 K (kcal/mol): -1770.5254286261
Atomization energy at 298.15 K (kcal/mol): -1781.7854501221
Atomization enthalpy at 298.15 K (kcal/mol): -1792.4537306311
Atomization free energy at 298.15 K (kcal/mol): -1642.324712417