Molecule SMILES: CC1(CC1(C)C#C)C#C
Rotational constants A, B, C (GHz): 1.96975, 1.68579, 1.08155
Dipole moment mu (Debye): 1.0365
Isotropic polarizability alpha (Bohr^3): 88.87
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1183.3864
Zero-point vibrational energy (Hartree): 0.154784
Internal energy at 0 K (Hartree): -348.680528
Internal energy at 298.15 K (Hartree): -348.670344
Enthalpy at 298.15 K (Hartree): -348.6694
Free energy at 298.15 K (Hartree): -348.71477
Heat capacity at 298.15 K (cal/mol K): 38.55
Atomization energy at 0 K (kcal/mol): -1918.20088665
Atomization energy at 298.15 K (kcal/mol): -1928.6984847111
Atomization enthalpy at 298.15 K (kcal/mol): -1939.367392729
Atomization free energy at 298.15 K (kcal/mol): -1790.689175323