Molecule SMILES: c1c2c(co1)COC2
Rotational constants A, B, C (GHz): 5.03839, 1.96245, 1.44025
Dipole moment mu (Debye): 0.6859
Isotropic polarizability alpha (Bohr^3): 62.83
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 806.86
Zero-point vibrational energy (Hartree): 0.109837
Internal energy at 0 K (Hartree): -382.552788
Internal energy at 298.15 K (Hartree): -382.546734
Enthalpy at 298.15 K (Hartree): -382.54579
Free energy at 298.15 K (Hartree): -382.583305
Heat capacity at 298.15 K (cal/mol K): 22.796
Atomization energy at 0 K (kcal/mol): -1469.2244722401
Atomization energy at 298.15 K (kcal/mol): -1477.8690362241
Atomization enthalpy at 298.15 K (kcal/mol): -1485.573591726
Atomization free energy at 298.15 K (kcal/mol): -1374.7322844931