Molecule SMILES: Cc1c[nH]c(c1C)C#N
Rotational constants A, B, C (GHz): 3.20658, 1.26269, 0.91621
Dipole moment mu (Debye): 4.495
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1239.4369
Zero-point vibrational energy (Hartree): 0.136544
Internal energy at 0 K (Hartree): -380.943358
Internal energy at 298.15 K (Hartree): -380.934323
Enthalpy at 298.15 K (Hartree): -380.933379
Free energy at 298.15 K (Hartree): -380.977116
Heat capacity at 298.15 K (cal/mol K): 32.641
Atomization energy at 0 K (kcal/mol): -1785.920734432
Atomization energy at 298.15 K (kcal/mol): -1795.3609798281
Atomization enthalpy at 298.15 K (kcal/mol): -1804.843895836
Atomization free energy at 298.15 K (kcal/mol): -1670.8600566831