Molecule SMILES: CNC(CCC#C)C#N
Rotational constants A, B, C (GHz): 2.3273, 0.87087, 0.65906
Dipole moment mu (Debye): 4.4028
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1661.9815
Zero-point vibrational energy (Hartree): 0.156969
Internal energy at 0 K (Hartree): -382.033305
Internal energy at 298.15 K (Hartree): -382.022692
Enthalpy at 298.15 K (Hartree): -382.021747
Free energy at 298.15 K (Hartree): -382.069897
Heat capacity at 298.15 K (cal/mol K): 37.124
Atomization energy at 0 K (kcal/mol): -1842.020666541
Atomization energy at 298.15 K (kcal/mol): -1852.2478082231
Atomization enthalpy at 298.15 K (kcal/mol): -1862.916088732
Atomization free energy at 298.15 K (kcal/mol): -1715.3673875261