Molecule SMILES: CC1=CC2(CC2O)OC1
Rotational constants A, B, C (GHz): 3.25415, 1.14169, 0.96614
Dipole moment mu (Debye): 1.0325
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1279.8898
Zero-point vibrational energy (Hartree): 0.157538
Internal energy at 0 K (Hartree): -423.012821
Internal energy at 298.15 K (Hartree): -423.003867
Enthalpy at 298.15 K (Hartree): -423.002923
Free energy at 298.15 K (Hartree): -423.046461
Heat capacity at 298.15 K (cal/mol K): 33.781
Atomization energy at 0 K (kcal/mol): -1853.366029261
Atomization energy at 298.15 K (kcal/mol): -1864.6342083741
Atomization enthalpy at 298.15 K (kcal/mol): -1875.3031163921
Atomization free energy at 298.15 K (kcal/mol): -1724.9645101721