Molecule SMILES: CC#CC1(CN1C)C#C
Rotational constants A, B, C (GHz): 2.00275, 1.22736, 0.86141
Dipole moment mu (Debye): 1.9546
Isotropic polarizability alpha (Bohr^3): 89.98
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1409.5996
Zero-point vibrational energy (Hartree): 0.14348
Internal energy at 0 K (Hartree): -364.718695
Internal energy at 298.15 K (Hartree): -364.708298
Enthalpy at 298.15 K (Hartree): -364.707354
Free energy at 298.15 K (Hartree): -364.755492
Heat capacity at 298.15 K (cal/mol K): 36.712
Atomization energy at 0 K (kcal/mol): -1793.5468513091
Atomization energy at 298.15 K (kcal/mol): -1803.0216097001
Atomization enthalpy at 298.15 K (kcal/mol): -1813.097521713
Atomization free energy at 298.15 K (kcal/mol): -1674.0157994441