Molecule SMILES: C#CC1C=CC2CC1O2
Rotational constants A, B, C (GHz): 3.41302, 1.43373, 1.259
Dipole moment mu (Debye): 1.9633
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1029.6957
Zero-point vibrational energy (Hartree): 0.136729
Internal energy at 0 K (Hartree): -384.633528
Internal energy at 298.15 K (Hartree): -384.626223
Enthalpy at 298.15 K (Hartree): -384.625278
Free energy at 298.15 K (Hartree): -384.665137
Heat capacity at 298.15 K (cal/mol K): 29.415
Atomization energy at 0 K (kcal/mol): -1752.3747308011
Atomization energy at 298.15 K (kcal/mol): -1762.9011942761
Atomization enthalpy at 298.15 K (kcal/mol): -1772.383482775
Atomization free energy at 298.15 K (kcal/mol): -1636.3257263771