Molecule SMILES: CN=c1cccncn1
Rotational constants A, B, C (GHz): 3.33807, 1.36741, 1.05854
Dipole moment mu (Debye): 2.0446
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0844
HOMO-LUMO gap (Hartree): 0.1538
Electronic spatial extent r2 (Bohr^2): 1128.6036
Zero-point vibrational energy (Hartree): 0.125383
Internal energy at 0 K (Hartree): -396.936399
Internal energy at 298.15 K (Hartree): -396.928454
Enthalpy at 298.15 K (Hartree): -396.927509
Free energy at 298.15 K (Hartree): -396.969252
Heat capacity at 298.15 K (cal/mol K): 29.061
Atomization energy at 0 K (kcal/mol): -1632.949727957
Atomization energy at 298.15 K (kcal/mol): -1642.18477791
Atomization enthalpy at 298.15 K (kcal/mol): -1651.074070404
Atomization free energy at 298.15 K (kcal/mol): -1523.69852853