Molecule SMILES: c1c2c([nH]c1N)ocn2
Rotational constants A, B, C (GHz): 5.33377, 1.2884, 1.04229
Dipole moment mu (Debye): 3.1443
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.188
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1061.8958
Zero-point vibrational energy (Hartree): 0.104018
Internal energy at 0 K (Hartree): -432.891531
Internal energy at 298.15 K (Hartree): -432.884369
Enthalpy at 298.15 K (Hartree): -432.883425
Free energy at 298.15 K (Hartree): -432.923108
Heat capacity at 298.15 K (cal/mol K): 27.278
Atomization energy at 0 K (kcal/mol): -1468.461421296
Atomization energy at 298.15 K (kcal/mol): -1476.410077799
Atomization enthalpy at 298.15 K (kcal/mol): -1484.114005792
Atomization free energy at 298.15 K (kcal/mol): -1371.524458485