Molecule SMILES: CC1=CC(O)C2OC12C
Rotational constants A, B, C (GHz): 2.57685, 1.55473, 1.11911
Dipole moment mu (Debye): 2.6493
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1132.3463
Zero-point vibrational energy (Hartree): 0.157868
Internal energy at 0 K (Hartree): -423.023106
Internal energy at 298.15 K (Hartree): -423.014238
Enthalpy at 298.15 K (Hartree): -423.013294
Free energy at 298.15 K (Hartree): -423.056153
Heat capacity at 298.15 K (cal/mol K): 33.981
Atomization energy at 0 K (kcal/mol): -1859.8199593261
Atomization energy at 298.15 K (kcal/mol): -1871.142104213
Atomization enthalpy at 298.15 K (kcal/mol): -1881.811012231
Atomization free energy at 298.15 K (kcal/mol): -1731.0463274