Molecule SMILES: NC1=C(N)C(=N)C=NN1
Rotational constants A, B, C (GHz): 2.32273, 1.90783, 1.05275
Dipole moment mu (Debye): 3.7032
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.1802
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.1593
Electronic spatial extent r2 (Bohr^2): 1074.384
Zero-point vibrational energy (Hartree): 0.127776
Internal energy at 0 K (Hartree): -430.255037
Internal energy at 298.15 K (Hartree): -430.246856
Enthalpy at 298.15 K (Hartree): -430.245912
Free energy at 298.15 K (Hartree): -430.287268
Heat capacity at 298.15 K (cal/mol K): 31.649
Atomization energy at 0 K (kcal/mol): -1535.346978097
Atomization energy at 298.15 K (kcal/mol): -1544.432680908
Atomization enthalpy at 298.15 K (kcal/mol): -1553.322600911
Atomization free energy at 298.15 K (kcal/mol): -1425.089254234