Molecule SMILES: c1c(c(on1)N=CN)N
Rotational constants A, B, C (GHz): 3.35113, 1.12026, 0.8411
Dipole moment mu (Debye): 4.5786
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.1841
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.163
Electronic spatial extent r2 (Bohr^2): 1294.9776
Zero-point vibrational energy (Hartree): 0.113705
Internal energy at 0 K (Hartree): -450.124009
Internal energy at 298.15 K (Hartree): -450.115475
Enthalpy at 298.15 K (Hartree): -450.114531
Free energy at 298.15 K (Hartree): -450.157312
Heat capacity at 298.15 K (cal/mol K): 31.152
Atomization energy at 0 K (kcal/mol): -1465.39666734
Atomization energy at 298.15 K (kcal/mol): -1473.37230673
Atomization enthalpy at 298.15 K (kcal/mol): -1481.669230728
Atomization free energy at 298.15 K (kcal/mol): -1362.549197258