Molecule SMILES: OC1CC1(CC#C)C#C
Rotational constants A, B, C (GHz): 2.73413, 1.23876, 0.99438
Dipole moment mu (Debye): 1.5147
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1207.687
Zero-point vibrational energy (Hartree): 0.132159
Internal energy at 0 K (Hartree): -384.600329
Internal energy at 298.15 K (Hartree): -384.590829
Enthalpy at 298.15 K (Hartree): -384.589885
Free energy at 298.15 K (Hartree): -384.63423
Heat capacity at 298.15 K (cal/mol K): 35.985
Atomization energy at 0 K (kcal/mol): -1731.54205951
Atomization energy at 298.15 K (kcal/mol): -1740.69114073
Atomization enthalpy at 298.15 K (kcal/mol): -1750.174056738
Atomization free energy at 298.15 K (kcal/mol): -1616.9313057141