Molecule SMILES: N#CC1C2CN1C2C#N
Rotational constants A, B, C (GHz): 3.67166, 1.20154, 1.01054
Dipole moment mu (Debye): 4.1734
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1117.1247
Zero-point vibrational energy (Hartree): 0.102261
Internal energy at 0 K (Hartree): -395.662448
Internal energy at 298.15 K (Hartree): -395.655228
Enthalpy at 298.15 K (Hartree): -395.654284
Free energy at 298.15 K (Hartree): -395.694364
Heat capacity at 298.15 K (cal/mol K): 26.992
Atomization energy at 0 K (kcal/mol): -1461.385629812
Atomization energy at 298.15 K (kcal/mol): -1469.2985183021
Atomization enthalpy at 298.15 K (kcal/mol): -1477.002446295
Atomization free energy at 298.15 K (kcal/mol): -1364.917416224