Molecule SMILES: NC1=CC(N)=NOC1=N
Rotational constants A, B, C (GHz): 3.19782, 1.42377, 0.98678
Dipole moment mu (Debye): 4.0596
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 1125.3457
Zero-point vibrational energy (Hartree): 0.113936
Internal energy at 0 K (Hartree): -450.123867
Internal energy at 298.15 K (Hartree): -450.115767
Enthalpy at 298.15 K (Hartree): -450.114823
Free energy at 298.15 K (Hartree): -450.156156
Heat capacity at 298.15 K (cal/mol K): 31.433
Atomization energy at 0 K (kcal/mol): -1465.307561062
Atomization energy at 298.15 K (kcal/mol): -1473.555539358
Atomization enthalpy at 298.15 K (kcal/mol): -1481.852463356
Atomization free energy at 298.15 K (kcal/mol): -1361.823796854