Molecule SMILES: N=C1C=NNN=N1
Rotational constants A, B, C (GHz): 5.91696, 3.0035, 1.99433
Dipole moment mu (Debye): 2.7116
Isotropic polarizability alpha (Bohr^3): 53.82
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0746
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 576.2853
Zero-point vibrational energy (Hartree): 0.068788
Internal energy at 0 K (Hartree): -351.615495
Internal energy at 298.15 K (Hartree): -351.610013
Enthalpy at 298.15 K (Hartree): -351.609069
Free energy at 298.15 K (Hartree): -351.645802
Heat capacity at 298.15 K (cal/mol K): 19.272
Atomization energy at 0 K (kcal/mol): -942.409958943
Atomization energy at 298.15 K (kcal/mol): -947.856737063
Atomization enthalpy at 298.15 K (kcal/mol): -953.189936054
Atomization free energy at 298.15 K (kcal/mol): -875.941068118