Molecule SMILES: c1c(oc(n1)C(=O)N)N
Rotational constants A, B, C (GHz): 4.23726, 1.137, 0.89723
Dipole moment mu (Debye): 3.6052
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1208.5336
Zero-point vibrational energy (Hartree): 0.101739
Internal energy at 0 K (Hartree): -470.070131
Internal energy at 298.15 K (Hartree): -470.06162
Enthalpy at 298.15 K (Hartree): -470.060676
Free energy at 298.15 K (Hartree): -470.103887
Heat capacity at 298.15 K (cal/mol K): 30.437
Atomization energy at 0 K (kcal/mol): -1443.858675933
Atomization energy at 298.15 K (kcal/mol): -1450.960195286
Atomization enthalpy at 298.15 K (kcal/mol): -1458.664123279
Atomization free energy at 298.15 K (kcal/mol): -1348.033031561