Molecule SMILES: c1[nH]c(=O)c(c(n1)N)N
Rotational constants A, B, C (GHz): 2.41165, 1.89876, 1.0662
Dipole moment mu (Debye): 2.1748
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.1906
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 1045.4214
Zero-point vibrational energy (Hartree): 0.11648
Internal energy at 0 K (Hartree): -450.206812
Internal energy at 298.15 K (Hartree): -450.199126
Enthalpy at 298.15 K (Hartree): -450.198182
Free energy at 298.15 K (Hartree): -450.238631
Heat capacity at 298.15 K (cal/mol K): 29.899
Atomization energy at 0 K (kcal/mol): -1517.356295067
Atomization energy at 298.15 K (kcal/mol): -1525.864062089
Atomization enthalpy at 298.15 K (kcal/mol): -1534.160986087
Atomization free energy at 298.15 K (kcal/mol): -1413.577601629