Molecule SMILES: COc1coc(n1)OC
Rotational constants A, B, C (GHz): 4.95292, 0.9852, 0.83037
Dipole moment mu (Debye): 1.6577
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1352.635
Zero-point vibrational energy (Hartree): 0.123447
Internal energy at 0 K (Hartree): -475.03387
Internal energy at 298.15 K (Hartree): -475.024968
Enthalpy at 298.15 K (Hartree): -475.024024
Free energy at 298.15 K (Hartree): -475.068329
Heat capacity at 298.15 K (cal/mol K): 30.789
Atomization energy at 0 K (kcal/mol): -1581.6370620091
Atomization energy at 298.15 K (kcal/mol): -1590.27095834
Atomization enthalpy at 298.15 K (kcal/mol): -1599.160878343
Atomization free energy at 298.15 K (kcal/mol): -1473.241784858