Molecule SMILES: CN=c1ccncnc1
Rotational constants A, B, C (GHz): 3.40522, 1.32837, 1.03559
Dipole moment mu (Debye): 1.5352
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 1142.6449
Zero-point vibrational energy (Hartree): 0.125178
Internal energy at 0 K (Hartree): -396.928625
Internal energy at 298.15 K (Hartree): -396.920713
Enthalpy at 298.15 K (Hartree): -396.919769
Free energy at 298.15 K (Hartree): -396.961303
Heat capacity at 298.15 K (cal/mol K): 29.146
Atomization energy at 0 K (kcal/mol): -1628.071472991
Atomization energy at 298.15 K (kcal/mol): -1637.327230741
Atomization enthalpy at 298.15 K (kcal/mol): -1646.217150744
Atomization free energy at 298.15 K (kcal/mol): -1518.710459489