Molecule SMILES: CNc1c(cc[nH]1)C#N
Rotational constants A, B, C (GHz): 2.17502, 1.60196, 0.93396
Dipole moment mu (Debye): 6.559
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1203.3188
Zero-point vibrational energy (Hartree): 0.12623
Internal energy at 0 K (Hartree): -396.980729
Internal energy at 298.15 K (Hartree): -396.972114
Enthalpy at 298.15 K (Hartree): -396.97117
Free energy at 298.15 K (Hartree): -397.014408
Heat capacity at 298.15 K (cal/mol K): 31.362
Atomization energy at 0 K (kcal/mol): -1660.767201927
Atomization energy at 298.15 K (kcal/mol): -1669.58182085
Atomization enthalpy at 298.15 K (kcal/mol): -1678.471740853
Atomization free energy at 298.15 K (kcal/mol): -1552.034324934