Molecule SMILES: Cc1c[nH]c(c1N)C#N
Rotational constants A, B, C (GHz): 3.31581, 1.27022, 0.92463
Dipole moment mu (Debye): 4.5631
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1209.8368
Zero-point vibrational energy (Hartree): 0.125702
Internal energy at 0 K (Hartree): -396.990734
Internal energy at 298.15 K (Hartree): -396.981847
Enthalpy at 298.15 K (Hartree): -396.980903
Free energy at 298.15 K (Hartree): -397.024107
Heat capacity at 298.15 K (cal/mol K): 32.618
Atomization energy at 0 K (kcal/mol): -1667.045429472
Atomization energy at 298.15 K (kcal/mol): -1675.6893659471
Atomization enthalpy at 298.15 K (kcal/mol): -1684.57928595
Atomization free energy at 298.15 K (kcal/mol): -1558.1205347251