Molecule SMILES: CC(CCC#C)C#C
Rotational constants A, B, C (GHz): 4.59312, 0.90459, 0.78806
Dipole moment mu (Debye): 0.6427
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1419.7457
Zero-point vibrational energy (Hartree): 0.150413
Internal energy at 0 K (Hartree): -310.606869
Internal energy at 298.15 K (Hartree): -310.597294
Enthalpy at 298.15 K (Hartree): -310.59635
Free energy at 298.15 K (Hartree): -310.641374
Heat capacity at 298.15 K (cal/mol K): 34.655
Atomization energy at 0 K (kcal/mol): -1775.827252167
Atomization energy at 298.15 K (kcal/mol): -1785.817822956
Atomization enthalpy at 298.15 K (kcal/mol): -1795.894362478
Atomization free energy at 298.15 K (kcal/mol): -1657.607694112