Molecule SMILES: CN=c1cnccnc1
Rotational constants A, B, C (GHz): 3.24268, 1.36131, 1.04996
Dipole moment mu (Debye): 1.3641
Isotropic polarizability alpha (Bohr^3): 86.62
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 1136.5804
Zero-point vibrational energy (Hartree): 0.124972
Internal energy at 0 K (Hartree): -396.923806
Internal energy at 298.15 K (Hartree): -396.915875
Enthalpy at 298.15 K (Hartree): -396.914931
Free energy at 298.15 K (Hartree): -396.956575
Heat capacity at 298.15 K (cal/mol K): 29.189
Atomization energy at 0 K (kcal/mol): -1625.04750712
Atomization energy at 298.15 K (kcal/mol): -1634.2913421991
Atomization enthalpy at 298.15 K (kcal/mol): -1643.181262202
Atomization free energy at 298.15 K (kcal/mol): -1515.743596937