Molecule SMILES: N=C1N=NOC=C1C#N
Rotational constants A, B, C (GHz): 2.7879, 0.80912, 0.68744
Dipole moment mu (Debye): 3.345
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0779
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1517.0218
Zero-point vibrational energy (Hartree): 0.059419
Internal energy at 0 K (Hartree): -447.771635
Internal energy at 298.15 K (Hartree): -447.760747
Enthalpy at 298.15 K (Hartree): -447.759803
Free energy at 298.15 K (Hartree): -447.812352
Heat capacity at 298.15 K (cal/mol K): 32.206
Atomization energy at 0 K (kcal/mol): -1244.964050802
Atomization energy at 298.15 K (kcal/mol): -1247.90832303
Atomization enthalpy at 298.15 K (kcal/mol): -1253.833263008
Atomization free energy at 298.15 K (kcal/mol): -1173.51085599