Molecule SMILES: CC(CC(N)C#N)C#C
Rotational constants A, B, C (GHz): 2.56018, 0.88935, 0.82605
Dipole moment mu (Debye): 2.8922
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1491.6916
Zero-point vibrational energy (Hartree): 0.157567
Internal energy at 0 K (Hartree): -382.050106
Internal energy at 298.15 K (Hartree): -382.039697
Enthalpy at 298.15 K (Hartree): -382.038752
Free energy at 298.15 K (Hartree): -382.08588
Heat capacity at 298.15 K (cal/mol K): 37.479
Atomization energy at 0 K (kcal/mol): -1852.5634452501
Atomization energy at 298.15 K (kcal/mol): -1862.918598768
Atomization enthalpy at 298.15 K (kcal/mol): -1873.586879277
Atomization free energy at 298.15 K (kcal/mol): -1725.396863873