Molecule SMILES: CNc1c[nH]cc1C#N
Rotational constants A, B, C (GHz): 2.12973, 1.59889, 0.921
Dipole moment mu (Debye): 5.7724
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.1949
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1214.1728
Zero-point vibrational energy (Hartree): 0.126358
Internal energy at 0 K (Hartree): -396.977574
Internal energy at 298.15 K (Hartree): -396.969079
Enthalpy at 298.15 K (Hartree): -396.968135
Free energy at 298.15 K (Hartree): -397.010828
Heat capacity at 298.15 K (cal/mol K): 31.361
Atomization energy at 0 K (kcal/mol): -1658.787411032
Atomization energy at 298.15 K (kcal/mol): -1667.6773310351
Atomization enthalpy at 298.15 K (kcal/mol): -1676.567251038
Atomization free energy at 298.15 K (kcal/mol): -1549.787842714