Molecule SMILES: CC1=CC2(O)CC2OC1
Rotational constants A, B, C (GHz): 2.73022, 1.43736, 1.10279
Dipole moment mu (Debye): 1.8199
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1152.5133
Zero-point vibrational energy (Hartree): 0.158292
Internal energy at 0 K (Hartree): -423.010774
Internal energy at 298.15 K (Hartree): -423.002157
Enthalpy at 298.15 K (Hartree): -423.001213
Free energy at 298.15 K (Hartree): -423.043578
Heat capacity at 298.15 K (cal/mol K): 33.423
Atomization energy at 0 K (kcal/mol): -1852.0815183381
Atomization energy at 298.15 K (kcal/mol): -1863.561167984
Atomization enthalpy at 298.15 K (kcal/mol): -1874.2300760021
Atomization free energy at 298.15 K (kcal/mol): -1723.1554017251