Molecule SMILES: Cc1c[nH]c(n1)C#N
Rotational constants A, B, C (GHz): 6.4987, 1.34599, 1.1228
Dipole moment mu (Debye): 5.4786
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 995.4189
Zero-point vibrational energy (Hartree): 0.097292
Internal energy at 0 K (Hartree): -357.703933
Internal energy at 298.15 K (Hartree): -357.696843
Enthalpy at 298.15 K (Hartree): -357.695898
Free energy at 298.15 K (Hartree): -357.735467
Heat capacity at 298.15 K (cal/mol K): 25.388
Atomization energy at 0 K (kcal/mol): -1391.265891625
Atomization energy at 298.15 K (kcal/mol): -1398.371176032
Atomization enthalpy at 298.15 K (kcal/mol): -1405.48210802
Atomization free energy at 298.15 K (kcal/mol): -1303.6850880041