Molecule SMILES: C#CC1CC(O1)C#C
Rotational constants A, B, C (GHz): 8.97331, 1.06987, 1.02409
Dipole moment mu (Debye): 1.8389
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1104.3581
Zero-point vibrational energy (Hartree): 0.104705
Internal energy at 0 K (Hartree): -345.306827
Internal energy at 298.15 K (Hartree): -345.298922
Enthalpy at 298.15 K (Hartree): -345.297978
Free energy at 298.15 K (Hartree): -345.339795
Heat capacity at 298.15 K (cal/mol K): 28.672
Atomization energy at 0 K (kcal/mol): -1451.557583854
Atomization energy at 298.15 K (kcal/mol): -1459.0412561881
Atomization enthalpy at 298.15 K (kcal/mol): -1466.74581169
Atomization free energy at 298.15 K (kcal/mol): -1358.859444338