Molecule SMILES: COc1cocc1OC
Rotational constants A, B, C (GHz): 2.6116, 1.33785, 0.89475
Dipole moment mu (Debye): 0.0562
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1279.2218
Zero-point vibrational energy (Hartree): 0.135165
Internal energy at 0 K (Hartree): -458.954347
Internal energy at 298.15 K (Hartree): -458.945565
Enthalpy at 298.15 K (Hartree): -458.94462
Free energy at 298.15 K (Hartree): -458.988103
Heat capacity at 298.15 K (cal/mol K): 31.762
Atomization energy at 0 K (kcal/mol): -1680.3398351461
Atomization energy at 298.15 K (kcal/mol): -1689.93821281
Atomization enthalpy at 298.15 K (kcal/mol): -1699.420501309
Atomization free energy at 298.15 K (kcal/mol): -1565.1260452011