Molecule SMILES: Cc1[nH]c(c(n1)C#N)N
Rotational constants A, B, C (GHz): 3.05175, 1.2806, 0.90883
Dipole moment mu (Debye): 7.5317
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1221.7303
Zero-point vibrational energy (Hartree): 0.114219
Internal energy at 0 K (Hartree): -413.053853
Internal energy at 298.15 K (Hartree): -413.045276
Enthalpy at 298.15 K (Hartree): -413.044332
Free energy at 298.15 K (Hartree): -413.087105
Heat capacity at 298.15 K (cal/mol K): 31.1
Atomization energy at 0 K (kcal/mol): -1558.048998699
Atomization energy at 298.15 K (kcal/mol): -1565.998282711
Atomization enthalpy at 298.15 K (kcal/mol): -1574.295206709
Atomization free energy at 298.15 K (kcal/mol): -1455.42554933