Molecule SMILES: O=C1N=NOC(=N1)C#N
Rotational constants A, B, C (GHz): 2.16596, 0.91258, 0.66819
Dipole moment mu (Debye): 2.3103
Isotropic polarizability alpha (Bohr^3): 56.26
HOMO energy (Hartree): -0.3264
LUMO energy (Hartree): -0.1109
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1492.4597
Zero-point vibrational energy (Hartree): 0.037275
Internal energy at 0 K (Hartree): -483.751542
Internal energy at 298.15 K (Hartree): -483.741116
Enthalpy at 298.15 K (Hartree): -483.740172
Free energy at 298.15 K (Hartree): -483.793369
Heat capacity at 298.15 K (cal/mol K): 29.227
Atomization energy at 0 K (kcal/mol): -1096.022279616
Atomization energy at 298.15 K (kcal/mol): -1097.478728005
Atomization enthalpy at 298.15 K (kcal/mol): -1102.217675973
Atomization free energy at 298.15 K (kcal/mol): -1038.380557894