Molecule SMILES: COC1OC2COC1C2
Rotational constants A, B, C (GHz): 3.20603, 1.42992, 1.34892
Dipole moment mu (Debye): 1.6714
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1043.525
Zero-point vibrational energy (Hartree): 0.160858
Internal energy at 0 K (Hartree): -460.154286
Internal energy at 298.15 K (Hartree): -460.146659
Enthalpy at 298.15 K (Hartree): -460.145715
Free energy at 298.15 K (Hartree): -460.186512
Heat capacity at 298.15 K (cal/mol K): 29.583
Atomization energy at 0 K (kcal/mol): -1805.4607371831
Atomization energy at 298.15 K (kcal/mol): -1817.56099323
Atomization enthalpy at 298.15 K (kcal/mol): -1828.229901248
Atomization free energy at 298.15 K (kcal/mol): -1675.915896696