Molecule SMILES: CC1(NC1(C)C#C)C#C
Rotational constants A, B, C (GHz): 2.01393, 1.70418, 1.07705
Dipole moment mu (Debye): 0.8252
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1164.0931
Zero-point vibrational energy (Hartree): 0.143254
Internal energy at 0 K (Hartree): -364.725278
Internal energy at 298.15 K (Hartree): -364.715175
Enthalpy at 298.15 K (Hartree): -364.714231
Free energy at 298.15 K (Hartree): -364.759572
Heat capacity at 298.15 K (cal/mol K): 37.746
Atomization energy at 0 K (kcal/mol): -1797.677743056
Atomization energy at 298.15 K (kcal/mol): -1807.336989093
Atomization enthalpy at 298.15 K (kcal/mol): -1817.412901106
Atomization free energy at 298.15 K (kcal/mol): -1676.576036164