Molecule SMILES: N=C1C=CNC=NC1=N
Rotational constants A, B, C (GHz): 2.69093, 1.74275, 1.05773
Dipole moment mu (Debye): 6.1797
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1058.3131
Zero-point vibrational energy (Hartree): 0.116819
Internal energy at 0 K (Hartree): -413.008881
Internal energy at 298.15 K (Hartree): -413.001593
Enthalpy at 298.15 K (Hartree): -413.000649
Free energy at 298.15 K (Hartree): -413.041537
Heat capacity at 298.15 K (cal/mol K): 27.647
Atomization energy at 0 K (kcal/mol): -1529.828663951
Atomization energy at 298.15 K (kcal/mol): -1538.586807064
Atomization enthalpy at 298.15 K (kcal/mol): -1546.883731062
Atomization free energy at 298.15 K (kcal/mol): -1426.831219218