Molecule SMILES: OC1CC=CC1(O)C#C
Rotational constants A, B, C (GHz): 2.35821, 1.52888, 1.24364
Dipole moment mu (Debye): 1.3629
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1069.8363
Zero-point vibrational energy (Hartree): 0.134089
Internal energy at 0 K (Hartree): -421.793455
Internal energy at 298.15 K (Hartree): -421.784546
Enthalpy at 298.15 K (Hartree): -421.783602
Free energy at 298.15 K (Hartree): -421.827043
Heat capacity at 298.15 K (cal/mol K): 33.878
Atomization energy at 0 K (kcal/mol): -1716.0545098811
Atomization energy at 298.15 K (kcal/mol): -1725.573821411
Atomization enthalpy at 298.15 K (kcal/mol): -1735.056737419
Atomization free energy at 298.15 K (kcal/mol): -1600.9913220961