Molecule SMILES: c1c(nnnn1)C(=N)N
Rotational constants A, B, C (GHz): 4.07242, 1.29057, 0.98625
Dipole moment mu (Debye): 2.3489
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.1098
HOMO-LUMO gap (Hartree): 0.1504
Electronic spatial extent r2 (Bohr^2): 1092.5062
Zero-point vibrational energy (Hartree): 0.089558
Internal energy at 0 K (Hartree): -445.054589
Internal energy at 298.15 K (Hartree): -445.046997
Enthalpy at 298.15 K (Hartree): -445.046053
Free energy at 298.15 K (Hartree): -445.087324
Heat capacity at 298.15 K (cal/mol K): 27.7
Atomization energy at 0 K (kcal/mol): -1261.302502635
Atomization energy at 298.15 K (kcal/mol): -1268.091522506
Atomization enthalpy at 298.15 K (kcal/mol): -1275.202454494
Atomization free energy at 298.15 K (kcal/mol): -1171.109379047