Molecule SMILES: Cc1c(c(n[nH]1)C#N)N
Rotational constants A, B, C (GHz): 3.36988, 1.28989, 0.93978
Dipole moment mu (Debye): 6.5686
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1179.3225
Zero-point vibrational energy (Hartree): 0.114327
Internal energy at 0 K (Hartree): -413.028106
Internal energy at 298.15 K (Hartree): -413.019427
Enthalpy at 298.15 K (Hartree): -413.018482
Free energy at 298.15 K (Hartree): -413.061623
Heat capacity at 298.15 K (cal/mol K): 31.037
Atomization energy at 0 K (kcal/mol): -1541.892524476
Atomization energy at 298.15 K (kcal/mol): -1549.77780257
Atomization enthalpy at 298.15 K (kcal/mol): -1558.074099059
Atomization free energy at 298.15 K (kcal/mol): -1439.435364992