Molecule SMILES: CCC(N)(CC#N)C#C
Rotational constants A, B, C (GHz): 2.58561, 1.14225, 0.96306
Dipole moment mu (Debye): 3.8118
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1298.0518
Zero-point vibrational energy (Hartree): 0.157009
Internal energy at 0 K (Hartree): -382.050186
Internal energy at 298.15 K (Hartree): -382.039782
Enthalpy at 298.15 K (Hartree): -382.038838
Free energy at 298.15 K (Hartree): -382.085357
Heat capacity at 298.15 K (cal/mol K): 37.96
Atomization energy at 0 K (kcal/mol): -1852.61364597
Atomization energy at 298.15 K (kcal/mol): -1862.9719370331
Atomization enthalpy at 298.15 K (kcal/mol): -1873.640845051
Atomization free energy at 298.15 K (kcal/mol): -1725.068676666