Molecule SMILES: CN1N=NC(N)=CC1=N
Rotational constants A, B, C (GHz): 3.34734, 1.42149, 1.00451
Dipole moment mu (Debye): 2.8539
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.158
Electronic spatial extent r2 (Bohr^2): 1133.7785
Zero-point vibrational energy (Hartree): 0.125899
Internal energy at 0 K (Hartree): -430.239106
Internal energy at 298.15 K (Hartree): -430.230998
Enthalpy at 298.15 K (Hartree): -430.230054
Free energy at 298.15 K (Hartree): -430.27145
Heat capacity at 298.15 K (cal/mol K): 31.06
Atomization energy at 0 K (kcal/mol): -1525.350132218
Atomization energy at 298.15 K (kcal/mol): -1534.481643186
Atomization enthalpy at 298.15 K (kcal/mol): -1543.371563189
Atomization free energy at 298.15 K (kcal/mol): -1415.163316872