Molecule SMILES: CC1=NNC(=N)C(=O)N1
Rotational constants A, B, C (GHz): 3.12407, 1.44314, 0.99326
Dipole moment mu (Debye): 4.8036
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1129.9153
Zero-point vibrational energy (Hartree): 0.114199
Internal energy at 0 K (Hartree): -450.163172
Internal energy at 298.15 K (Hartree): -450.155147
Enthalpy at 298.15 K (Hartree): -450.154202
Free energy at 298.15 K (Hartree): -450.195947
Heat capacity at 298.15 K (cal/mol K): 29.896
Atomization energy at 0 K (kcal/mol): -1489.971802307
Atomization energy at 298.15 K (kcal/mol): -1498.266843778
Atomization enthalpy at 298.15 K (kcal/mol): -1506.563140267
Atomization free energy at 298.15 K (kcal/mol): -1386.793007473