Molecule SMILES: c1c(n(cn1)C(=O)N)N
Rotational constants A, B, C (GHz): 2.79912, 1.64747, 1.05447
Dipole moment mu (Debye): 2.4237
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1060.7085
Zero-point vibrational energy (Hartree): 0.115166
Internal energy at 0 K (Hartree): -450.195052
Internal energy at 298.15 K (Hartree): -450.187131
Enthalpy at 298.15 K (Hartree): -450.186187
Free energy at 298.15 K (Hartree): -450.227448
Heat capacity at 298.15 K (cal/mol K): 30.366
Atomization energy at 0 K (kcal/mol): -1509.976789227
Atomization energy at 298.15 K (kcal/mol): -1518.337091634
Atomization enthalpy at 298.15 K (kcal/mol): -1526.634015632
Atomization free energy at 298.15 K (kcal/mol): -1406.560168482