Molecule SMILES: CC1(O)CC1(C#C)C#C
Rotational constants A, B, C (GHz): 1.86689, 1.79255, 1.09067
Dipole moment mu (Debye): 2.264
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1143.0026
Zero-point vibrational energy (Hartree): 0.130564
Internal energy at 0 K (Hartree): -384.603639
Internal energy at 298.15 K (Hartree): -384.593621
Enthalpy at 298.15 K (Hartree): -384.592677
Free energy at 298.15 K (Hartree): -384.637743
Heat capacity at 298.15 K (cal/mol K): 37.629
Atomization energy at 0 K (kcal/mol): -1733.6191143
Atomization energy at 298.15 K (kcal/mol): -1742.443145858
Atomization enthalpy at 298.15 K (kcal/mol): -1751.926061866
Atomization free energy at 298.15 K (kcal/mol): -1619.135744831