Molecule SMILES: N=C1N=NNN=C1C#C
Rotational constants A, B, C (GHz): 3.24222, 1.54661, 1.04711
Dipole moment mu (Debye): 2.5602
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0889
HOMO-LUMO gap (Hartree): 0.1556
Electronic spatial extent r2 (Bohr^2): 1029.3011
Zero-point vibrational energy (Hartree): 0.077704
Internal energy at 0 K (Hartree): -427.753914
Internal energy at 298.15 K (Hartree): -427.74643
Enthalpy at 298.15 K (Hartree): -427.745486
Free energy at 298.15 K (Hartree): -427.787299
Heat capacity at 298.15 K (cal/mol K): 27.256
Atomization energy at 0 K (kcal/mol): -1221.573025318
Atomization energy at 298.15 K (kcal/mol): -1227.541890926
Atomization enthalpy at 298.15 K (kcal/mol): -1234.059826909
Atomization free energy at 298.15 K (kcal/mol): -1138.781370385