Molecule SMILES: N#CC1CN=C(N1)C#N
Rotational constants A, B, C (GHz): 3.57106, 1.09169, 0.94647
Dipole moment mu (Debye): 3.9128
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.0701
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1180.8353
Zero-point vibrational energy (Hartree): 0.091089
Internal energy at 0 K (Hartree): -411.813159
Internal energy at 298.15 K (Hartree): -411.805457
Enthalpy at 298.15 K (Hartree): -411.804513
Free energy at 298.15 K (Hartree): -411.846021
Heat capacity at 298.15 K (cal/mol K): 27.389
Atomization energy at 0 K (kcal/mol): -1407.353967367
Atomization energy at 298.15 K (kcal/mol): -1414.075216266
Atomization enthalpy at 298.15 K (kcal/mol): -1421.186148254
Atomization free energy at 298.15 K (kcal/mol): -1317.85675126