Molecule SMILES: Cc1c(c(n[nH]1)N)C#N
Rotational constants A, B, C (GHz): 1.99511, 1.91543, 0.98411
Dipole moment mu (Debye): 4.2767
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1132.6589
Zero-point vibrational energy (Hartree): 0.114355
Internal energy at 0 K (Hartree): -413.041388
Internal energy at 298.15 K (Hartree): -413.032678
Enthalpy at 298.15 K (Hartree): -413.031734
Free energy at 298.15 K (Hartree): -413.075575
Heat capacity at 298.15 K (cal/mol K): 31.23
Atomization energy at 0 K (kcal/mol): -1550.227099014
Atomization energy at 298.15 K (kcal/mol): -1558.092924329
Atomization enthalpy at 298.15 K (kcal/mol): -1566.389848327
Atomization free energy at 298.15 K (kcal/mol): -1448.1903705601