Molecule SMILES: CC(CC#C)(C#C)C#N
Rotational constants A, B, C (GHz): 2.41961, 1.23295, 1.03104
Dipole moment mu (Debye): 3.7753
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1208.1935
Zero-point vibrational energy (Hartree): 0.120282
Internal energy at 0 K (Hartree): -363.554175
Internal energy at 298.15 K (Hartree): -363.544286
Enthalpy at 298.15 K (Hartree): -363.543342
Free energy at 298.15 K (Hartree): -363.588718
Heat capacity at 298.15 K (cal/mol K): 35.913
Atomization energy at 0 K (kcal/mol): -1690.651690543
Atomization energy at 298.15 K (kcal/mol): -1698.6681180181
Atomization enthalpy at 298.15 K (kcal/mol): -1707.558038021
Atomization free energy at 298.15 K (kcal/mol): -1583.077195164