Molecule SMILES: C#CC1=CC2CC1O2
Rotational constants A, B, C (GHz): 5.63145, 1.5265, 1.44972
Dipole moment mu (Debye): 1.6854
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 870.3687
Zero-point vibrational energy (Hartree): 0.10733
Internal energy at 0 K (Hartree): -345.323522
Internal energy at 298.15 K (Hartree): -345.317176
Enthalpy at 298.15 K (Hartree): -345.316232
Free energy at 298.15 K (Hartree): -345.353864
Heat capacity at 298.15 K (cal/mol K): 25.217
Atomization energy at 0 K (kcal/mol): -1462.0338466091
Atomization energy at 298.15 K (kcal/mol): -1470.4958054741
Atomization enthalpy at 298.15 K (kcal/mol): -1478.200360976
Atomization free energy at 298.15 K (kcal/mol): -1367.687868459