Molecule SMILES: c1(c(oc(=O)[nH]1)N)N
Rotational constants A, B, C (GHz): 3.63596, 1.88312, 1.25295
Dipole moment mu (Debye): 4.7883
Isotropic polarizability alpha (Bohr^3): 57.18
HOMO energy (Hartree): -0.1949
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 891.6192
Zero-point vibrational energy (Hartree): 0.097209
Internal energy at 0 K (Hartree): -431.964054
Internal energy at 298.15 K (Hartree): -431.956689
Enthalpy at 298.15 K (Hartree): -431.955744
Free energy at 298.15 K (Hartree): -431.995313
Heat capacity at 298.15 K (cal/mol K): 27.581
Atomization energy at 0 K (kcal/mol): -1281.142454688
Atomization energy at 298.15 K (kcal/mol): -1288.073919102
Atomization enthalpy at 298.15 K (kcal/mol): -1295.18485109
Atomization free energy at 298.15 K (kcal/mol): -1192.877038748