Molecule SMILES: c1c(nnnn1)NC=N
Rotational constants A, B, C (GHz): 5.72602, 0.98077, 0.83735
Dipole moment mu (Debye): 4.1153
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0896
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 1260.8995
Zero-point vibrational energy (Hartree): 0.090053
Internal energy at 0 K (Hartree): -445.059178
Internal energy at 298.15 K (Hartree): -445.051763
Enthalpy at 298.15 K (Hartree): -445.050819
Free energy at 298.15 K (Hartree): -445.091677
Heat capacity at 298.15 K (cal/mol K): 26.46
Atomization energy at 0 K (kcal/mol): -1264.182141436
Atomization energy at 298.15 K (kcal/mol): -1271.0822304
Atomization enthalpy at 298.15 K (kcal/mol): -1278.193162388
Atomization free energy at 298.15 K (kcal/mol): -1173.840925724