Molecule SMILES: c1cnccc1C#N
Rotational constants A, B, C (GHz): 6.0286, 1.54364, 1.22896
Dipole moment mu (Debye): 2.0541
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): -0.0756
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 889.37
Zero-point vibrational energy (Hartree): 0.08726
Internal energy at 0 K (Hartree): -340.456824
Internal energy at 298.15 K (Hartree): -340.450851
Enthalpy at 298.15 K (Hartree): -340.449907
Free energy at 298.15 K (Hartree): -340.487041
Heat capacity at 298.15 K (cal/mol K): 22.146
Atomization energy at 0 K (kcal/mol): -1385.149561402
Atomization energy at 298.15 K (kcal/mol): -1392.067848127
Atomization enthalpy at 298.15 K (kcal/mol): -1398.586411619
Atomization free energy at 298.15 K (kcal/mol): -1303.735916233