Molecule SMILES: OC1C2C3C4OC1C4N23
Rotational constants A, B, C (GHz): 2.96516, 2.14567, 1.72341
Dipole moment mu (Debye): 1.4005
Isotropic polarizability alpha (Bohr^3): 64.84
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 813.183
Zero-point vibrational energy (Hartree): 0.127367
Internal energy at 0 K (Hartree): -437.816665
Internal energy at 298.15 K (Hartree): -437.810783
Enthalpy at 298.15 K (Hartree): -437.809839
Free energy at 298.15 K (Hartree): -437.846664
Heat capacity at 298.15 K (cal/mol K): 25.091
Atomization energy at 0 K (kcal/mol): -1582.0148224271
Atomization energy at 298.15 K (kcal/mol): -1592.544423447
Atomization enthalpy at 298.15 K (kcal/mol): -1601.43434345
Atomization free energy at 298.15 K (kcal/mol): -1471.076878808