Molecule SMILES: CC#CC(C)(C#C)C#C
Rotational constants A, B, C (GHz): 2.01536, 1.0982, 0.91085
Dipole moment mu (Debye): 0.925
Isotropic polarizability alpha (Bohr^3): 89.06
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1413.0008
Zero-point vibrational energy (Hartree): 0.130433
Internal energy at 0 K (Hartree): -347.451544
Internal energy at 298.15 K (Hartree): -347.440683
Enthalpy at 298.15 K (Hartree): -347.439739
Free energy at 298.15 K (Hartree): -347.488503
Heat capacity at 298.15 K (cal/mol K): 38.299
Atomization energy at 0 K (kcal/mol): -1774.8539857081
Atomization energy at 298.15 K (kcal/mol): -1783.1496546881
Atomization enthalpy at 298.15 K (kcal/mol): -1792.632570696
Atomization free energy at 298.15 K (kcal/mol): -1662.418178106