Molecule SMILES: c1c2c(no1)COC2
Rotational constants A, B, C (GHz): 5.05768, 2.01818, 1.47098
Dipole moment mu (Debye): 2.386
Isotropic polarizability alpha (Bohr^3): 59.14
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 780.5164
Zero-point vibrational energy (Hartree): 0.097747
Internal energy at 0 K (Hartree): -398.576763
Internal energy at 298.15 K (Hartree): -398.570825
Enthalpy at 298.15 K (Hartree): -398.569881
Free energy at 298.15 K (Hartree): -398.607333
Heat capacity at 298.15 K (cal/mol K): 21.848
Atomization energy at 0 K (kcal/mol): -1335.6648291711
Atomization energy at 298.15 K (kcal/mol): -1343.4930039461
Atomization enthalpy at 298.15 K (kcal/mol): -1350.604563443
Atomization free energy at 298.15 K (kcal/mol): -1247.583273368