Molecule SMILES: CC1(CC1)C#CCC#C
Rotational constants A, B, C (GHz): 3.70299, 0.70935, 0.62962
Dipole moment mu (Debye): 0.7096
Isotropic polarizability alpha (Bohr^3): 91.16
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1796.9789
Zero-point vibrational energy (Hartree): 0.156341
Internal energy at 0 K (Hartree): -348.682077
Internal energy at 298.15 K (Hartree): -348.671964
Enthalpy at 298.15 K (Hartree): -348.67102
Free energy at 298.15 K (Hartree): -348.718891
Heat capacity at 298.15 K (cal/mol K): 36.658
Atomization energy at 0 K (kcal/mol): -1919.172898091
Atomization energy at 298.15 K (kcal/mol): -1929.7150492911
Atomization enthalpy at 298.15 K (kcal/mol): -1940.383957309
Atomization free energy at 298.15 K (kcal/mol): -1793.275139912