Molecule SMILES: CC1(CC1)C(C#C)C#C
Rotational constants A, B, C (GHz): 1.89432, 1.67139, 1.04365
Dipole moment mu (Debye): 0.4598
Isotropic polarizability alpha (Bohr^3): 86.3
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1204.3553
Zero-point vibrational energy (Hartree): 0.155686
Internal energy at 0 K (Hartree): -348.670145
Internal energy at 298.15 K (Hartree): -348.66037
Enthalpy at 298.15 K (Hartree): -348.659426
Free energy at 298.15 K (Hartree): -348.704402
Heat capacity at 298.15 K (cal/mol K): 37.219
Atomization energy at 0 K (kcal/mol): -1911.685460703
Atomization energy at 298.15 K (kcal/mol): -1922.4397099451
Atomization enthalpy at 298.15 K (kcal/mol): -1933.108617963
Atomization free energy at 298.15 K (kcal/mol): -1784.1831620111