Molecule SMILES: c1cnc(nc1)CC#N
Rotational constants A, B, C (GHz): 4.08094, 1.0912, 0.99532
Dipole moment mu (Debye): 5.1811
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1171.0222
Zero-point vibrational energy (Hartree): 0.10353
Internal energy at 0 K (Hartree): -395.797968
Internal energy at 298.15 K (Hartree): -395.790635
Enthalpy at 298.15 K (Hartree): -395.789691
Free energy at 298.15 K (Hartree): -395.831937
Heat capacity at 298.15 K (cal/mol K): 26.214
Atomization energy at 0 K (kcal/mol): -1546.425649492
Atomization energy at 298.15 K (kcal/mol): -1554.267629465
Atomization enthalpy at 298.15 K (kcal/mol): -1561.971557458
Atomization free energy at 298.15 K (kcal/mol): -1451.245711881