Molecule SMILES: CC1(CC(O1)C#C)C#C
Rotational constants A, B, C (GHz): 2.78405, 1.21721, 0.97825
Dipole moment mu (Debye): 1.7958
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1236.6345
Zero-point vibrational energy (Hartree): 0.132141
Internal energy at 0 K (Hartree): -384.602332
Internal energy at 298.15 K (Hartree): -384.593025
Enthalpy at 298.15 K (Hartree): -384.592081
Free energy at 298.15 K (Hartree): -384.636718
Heat capacity at 298.15 K (cal/mol K): 34.828
Atomization energy at 0 K (kcal/mol): -1732.798960037
Atomization energy at 298.15 K (kcal/mol): -1742.0691504941
Atomization enthalpy at 298.15 K (kcal/mol): -1751.552066502
Atomization free energy at 298.15 K (kcal/mol): -1618.492548106