Molecule SMILES: Cc1c(c([nH]n1)C#N)N
Rotational constants A, B, C (GHz): 3.39627, 1.27573, 0.93368
Dipole moment mu (Debye): 3.1354
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1184.8876
Zero-point vibrational energy (Hartree): 0.114066
Internal energy at 0 K (Hartree): -413.03024
Internal energy at 298.15 K (Hartree): -413.021535
Enthalpy at 298.15 K (Hartree): -413.020591
Free energy at 298.15 K (Hartree): -413.063576
Heat capacity at 298.15 K (cal/mol K): 31.443
Atomization energy at 0 K (kcal/mol): -1543.231628682
Atomization energy at 298.15 K (kcal/mol): -1551.100591542
Atomization enthalpy at 298.15 K (kcal/mol): -1559.39751554
Atomization free energy at 298.15 K (kcal/mol): -1440.660890069