Molecule SMILES: c1[nH]c(c(n1)CC#N)N
Rotational constants A, B, C (GHz): 3.37732, 1.29669, 0.95436
Dipole moment mu (Debye): 3.5754
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1148.2178
Zero-point vibrational energy (Hartree): 0.114805
Internal energy at 0 K (Hartree): -413.039884
Internal energy at 298.15 K (Hartree): -413.031568
Enthalpy at 298.15 K (Hartree): -413.030624
Free energy at 298.15 K (Hartree): -413.073869
Heat capacity at 298.15 K (cal/mol K): 30.045
Atomization energy at 0 K (kcal/mol): -1549.283325478
Atomization energy at 298.15 K (kcal/mol): -1557.396389339
Atomization enthalpy at 298.15 K (kcal/mol): -1565.693313337
Atomization free energy at 298.15 K (kcal/mol): -1447.119840206