Molecule SMILES: c1cnc(cn1)C#N
Rotational constants A, B, C (GHz): 6.03722, 1.62288, 1.27905
Dipole moment mu (Debye): 4.0324
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): -0.0885
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 851.3965
Zero-point vibrational energy (Hartree): 0.075095
Internal energy at 0 K (Hartree): -356.497714
Internal energy at 298.15 K (Hartree): -356.491832
Enthalpy at 298.15 K (Hartree): -356.490887
Free energy at 298.15 K (Hartree): -356.5279
Heat capacity at 298.15 K (cal/mol K): 21.313
Atomization energy at 0 K (kcal/mol): -1262.204233068
Atomization energy at 298.15 K (kcal/mol): -1268.290442859
Atomization enthalpy at 298.15 K (kcal/mol): -1274.215382837
Atomization free energy at 298.15 K (kcal/mol): -1187.148509087