Molecule SMILES: c1cnccc1CC#N
Rotational constants A, B, C (GHz): 4.56653, 1.04728, 0.85637
Dipole moment mu (Debye): 3.1802
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1255.4439
Zero-point vibrational energy (Hartree): 0.115249
Internal energy at 0 K (Hartree): -379.744704
Internal energy at 298.15 K (Hartree): -379.737253
Enthalpy at 298.15 K (Hartree): -379.736308
Free energy at 298.15 K (Hartree): -379.77831
Heat capacity at 298.15 K (cal/mol K): 27.194
Atomization energy at 0 K (kcal/mol): -1661.60618146
Atomization energy at 298.15 K (kcal/mol): -1670.2632956241
Atomization enthalpy at 298.15 K (kcal/mol): -1678.559592113
Atomization free energy at 298.15 K (kcal/mol): -1559.821084115