Molecule SMILES: N=C1C=NNN=CC1=N
Rotational constants A, B, C (GHz): 2.69573, 1.74051, 1.05764
Dipole moment mu (Debye): 3.1479
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0731
HOMO-LUMO gap (Hartree): 0.1681
Electronic spatial extent r2 (Bohr^2): 1041.1508
Zero-point vibrational energy (Hartree): 0.103726
Internal energy at 0 K (Hartree): -428.990226
Internal energy at 298.15 K (Hartree): -428.982916
Enthalpy at 298.15 K (Hartree): -428.981972
Free energy at 298.15 K (Hartree): -429.023514
Heat capacity at 298.15 K (cal/mol K): 27.064
Atomization energy at 0 K (kcal/mol): -1369.518312212
Atomization energy at 298.15 K (kcal/mol): -1377.373469874
Atomization enthalpy at 298.15 K (kcal/mol): -1385.077397867
Atomization free energy at 298.15 K (kcal/mol): -1273.294827134