Molecule SMILES: NC1=C(N)C(=N)C=NO1
Rotational constants A, B, C (GHz): 2.34811, 1.91402, 1.05887
Dipole moment mu (Debye): 1.8198
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.1931
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.149
Electronic spatial extent r2 (Bohr^2): 1056.0157
Zero-point vibrational energy (Hartree): 0.114283
Internal energy at 0 K (Hartree): -450.104608
Internal energy at 298.15 K (Hartree): -450.09658
Enthalpy at 298.15 K (Hartree): -450.095636
Free energy at 298.15 K (Hartree): -450.136857
Heat capacity at 298.15 K (cal/mol K): 30.745
Atomization energy at 0 K (kcal/mol): -1453.222365231
Atomization energy at 298.15 K (kcal/mol): -1461.515524175
Atomization enthalpy at 298.15 K (kcal/mol): -1469.812448173
Atomization free energy at 298.15 K (kcal/mol): -1349.713500663