Molecule SMILES: CC#CC1CC(=O)C1O
Rotational constants A, B, C (GHz): 2.61845, 1.0052, 0.94006
Dipole moment mu (Debye): 3.1895
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1356.0431
Zero-point vibrational energy (Hartree): 0.133189
Internal energy at 0 K (Hartree): -421.805109
Internal energy at 298.15 K (Hartree): -421.795433
Enthalpy at 298.15 K (Hartree): -421.794489
Free energy at 298.15 K (Hartree): -421.841244
Heat capacity at 298.15 K (cal/mol K): 33.868
Atomization energy at 0 K (kcal/mol): -1723.3674997671
Atomization energy at 298.15 K (kcal/mol): -1732.4055118941
Atomization enthalpy at 298.15 K (kcal/mol): -1741.888427902
Atomization free energy at 298.15 K (kcal/mol): -1609.9025774051