Molecule SMILES: c1c(ncnn1)CC#N
Rotational constants A, B, C (GHz): 4.69251, 1.09172, 0.89049
Dipole moment mu (Debye): 3.3674
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0901
HOMO-LUMO gap (Hartree): 0.1632
Electronic spatial extent r2 (Bohr^2): 1185.954
Zero-point vibrational energy (Hartree): 0.090695
Internal energy at 0 K (Hartree): -411.807987
Internal energy at 298.15 K (Hartree): -411.800674
Enthalpy at 298.15 K (Hartree): -411.79973
Free energy at 298.15 K (Hartree): -411.841227
Heat capacity at 298.15 K (cal/mol K): 25.748
Atomization energy at 0 K (kcal/mol): -1404.108490819
Atomization energy at 298.15 K (kcal/mol): -1411.073840719
Atomization enthalpy at 298.15 K (kcal/mol): -1418.184772707
Atomization free energy at 298.15 K (kcal/mol): -1314.848473114