Molecule SMILES: CNC(CC#N)C#CC
Rotational constants A, B, C (GHz): 2.95178, 0.80939, 0.68404
Dipole moment mu (Debye): 5.4364
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1665.5636
Zero-point vibrational energy (Hartree): 0.157472
Internal energy at 0 K (Hartree): -382.049551
Internal energy at 298.15 K (Hartree): -382.038654
Enthalpy at 298.15 K (Hartree): -382.03771
Free energy at 298.15 K (Hartree): -382.087336
Heat capacity at 298.15 K (cal/mol K): 36.842
Atomization energy at 0 K (kcal/mol): -1852.215177755
Atomization energy at 298.15 K (kcal/mol): -1862.264106881
Atomization enthalpy at 298.15 K (kcal/mol): -1872.933014899
Atomization free energy at 298.15 K (kcal/mol): -1726.310516977