Molecule SMILES: Cc1c(nn[nH]1)C#N
Rotational constants A, B, C (GHz): 3.53122, 1.98923, 1.28264
Dipole moment mu (Debye): 6.7017
Isotropic polarizability alpha (Bohr^3): 62.91
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 865.9625
Zero-point vibrational energy (Hartree): 0.085361
Internal energy at 0 K (Hartree): -373.723904
Internal energy at 298.15 K (Hartree): -373.716949
Enthalpy at 298.15 K (Hartree): -373.716004
Free energy at 298.15 K (Hartree): -373.755582
Heat capacity at 298.15 K (cal/mol K): 24.24
Atomization energy at 0 K (kcal/mol): -1255.19370252
Atomization energy at 298.15 K (kcal/mol): -1261.494520389
Atomization enthalpy at 298.15 K (kcal/mol): -1268.012456372
Atomization free energy at 298.15 K (kcal/mol): -1174.080634162