Molecule SMILES: CCNC1C(N)C1C#N
Rotational constants A, B, C (GHz): 2.36836, 1.06252, 0.92551
Dipole moment mu (Debye): 3.0411
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1386.6378
Zero-point vibrational energy (Hartree): 0.170845
Internal energy at 0 K (Hartree): -399.311728
Internal energy at 298.15 K (Hartree): -399.301598
Enthalpy at 298.15 K (Hartree): -399.300654
Free energy at 298.15 K (Hartree): -399.347308
Heat capacity at 298.15 K (cal/mol K): 36.486
Atomization energy at 0 K (kcal/mol): -1867.78681359
Atomization energy at 298.15 K (kcal/mol): -1879.2049673541
Atomization enthalpy at 298.15 K (kcal/mol): -1890.466871377
Atomization free energy at 298.15 K (kcal/mol): -1733.504907662