Molecule SMILES: CC#CC1CC(O1)C#C
Rotational constants A, B, C (GHz): 8.04296, 0.65078, 0.63565
Dipole moment mu (Debye): 2.0113
Isotropic polarizability alpha (Bohr^3): 86.38
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1759.143
Zero-point vibrational energy (Hartree): 0.133022
Internal energy at 0 K (Hartree): -384.607793
Internal energy at 298.15 K (Hartree): -384.598024
Enthalpy at 298.15 K (Hartree): -384.59708
Free energy at 298.15 K (Hartree): -384.644663
Heat capacity at 298.15 K (cal/mol K): 33.765
Atomization energy at 0 K (kcal/mol): -1736.2257866861
Atomization energy at 298.15 K (kcal/mol): -1745.2060679851
Atomization enthalpy at 298.15 K (kcal/mol): -1754.688983993
Atomization free energy at 298.15 K (kcal/mol): -1623.4781071111