Molecule SMILES: C1C2OC3C4NC13C4O2
Rotational constants A, B, C (GHz): 2.79262, 2.09848, 1.5948
Dipole moment mu (Debye): 1.4227
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 853.7399
Zero-point vibrational energy (Hartree): 0.12701
Internal energy at 0 K (Hartree): -437.840369
Internal energy at 298.15 K (Hartree): -437.833949
Enthalpy at 298.15 K (Hartree): -437.833005
Free energy at 298.15 K (Hartree): -437.870718
Heat capacity at 298.15 K (cal/mol K): 27.013
Atomization energy at 0 K (kcal/mol): -1596.8892957631
Atomization energy at 298.15 K (kcal/mol): -1607.0812969411
Atomization enthalpy at 298.15 K (kcal/mol): -1615.971216944
Atomization free energy at 298.15 K (kcal/mol): -1486.1709802941