Molecule SMILES: O=CC#CC12CC(C1)O2
Rotational constants A, B, C (GHz): 5.77267, 0.70779, 0.7005
Dipole moment mu (Debye): 3.0202
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.072
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1581.0736
Zero-point vibrational energy (Hartree): 0.110925
Internal energy at 0 K (Hartree): -420.527455
Internal energy at 298.15 K (Hartree): -420.519374
Enthalpy at 298.15 K (Hartree): -420.51843
Free energy at 298.15 K (Hartree): -420.561422
Heat capacity at 298.15 K (cal/mol K): 28.924
Atomization energy at 0 K (kcal/mol): -1549.479735795
Atomization energy at 298.15 K (kcal/mol): -1557.7415192891
Atomization enthalpy at 298.15 K (kcal/mol): -1566.038443287
Atomization free energy at 298.15 K (kcal/mol): -1448.0253356931