Molecule SMILES: COC1C2COCOC12
Rotational constants A, B, C (GHz): 2.5995, 1.49158, 1.38962
Dipole moment mu (Debye): 1.8466
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1049.7927
Zero-point vibrational energy (Hartree): 0.160061
Internal energy at 0 K (Hartree): -460.121882
Internal energy at 298.15 K (Hartree): -460.113664
Enthalpy at 298.15 K (Hartree): -460.11272
Free energy at 298.15 K (Hartree): -460.154842
Heat capacity at 298.15 K (cal/mol K): 30.746
Atomization energy at 0 K (kcal/mol): -1785.1269355471
Atomization energy at 298.15 K (kcal/mol): -1796.856333775
Atomization enthalpy at 298.15 K (kcal/mol): -1807.525241793
Atomization free energy at 298.15 K (kcal/mol): -1656.042686666