Molecule SMILES: NC1C(N)C1C#N
Rotational constants A, B, C (GHz): 3.71811, 2.33391, 1.99658
Dipole moment mu (Debye): 4.0978
Isotropic polarizability alpha (Bohr^3): 58.47
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 700.5834
Zero-point vibrational energy (Hartree): 0.114855
Internal energy at 0 K (Hartree): -320.742924
Internal energy at 298.15 K (Hartree): -320.73563
Enthalpy at 298.15 K (Hartree): -320.734686
Free energy at 298.15 K (Hartree): -320.774012
Heat capacity at 298.15 K (cal/mol K): 26.523
Atomization energy at 0 K (kcal/mol): -1319.238526078
Atomization energy at 298.15 K (kcal/mol): -1327.103723884
Atomization enthalpy at 298.15 K (kcal/mol): -1334.808906895
Atomization free energy at 298.15 K (kcal/mol): -1227.134010076