Molecule SMILES: Cc1c([nH]nc1N)C#N
Rotational constants A, B, C (GHz): 3.30025, 1.28811, 0.93301
Dipole moment mu (Debye): 3.4283
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1177.6137
Zero-point vibrational energy (Hartree): 0.114203
Internal energy at 0 K (Hartree): -413.032592
Internal energy at 298.15 K (Hartree): -413.02392
Enthalpy at 298.15 K (Hartree): -413.022976
Free energy at 298.15 K (Hartree): -413.065893
Heat capacity at 298.15 K (cal/mol K): 31.302
Atomization energy at 0 K (kcal/mol): -1544.70752985
Atomization energy at 298.15 K (kcal/mol): -1552.597200507
Atomization enthalpy at 298.15 K (kcal/mol): -1560.8941245051
Atomization free energy at 298.15 K (kcal/mol): -1442.1148284221