Molecule SMILES: CC1=CC(O)C2OC2C1
Rotational constants A, B, C (GHz): 2.4823, 1.54834, 1.07539
Dipole moment mu (Debye): 2.4971
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1152.8686
Zero-point vibrational energy (Hartree): 0.159606
Internal energy at 0 K (Hartree): -423.026897
Internal energy at 298.15 K (Hartree): -423.01857
Enthalpy at 298.15 K (Hartree): -423.017626
Free energy at 298.15 K (Hartree): -423.059663
Heat capacity at 298.15 K (cal/mol K): 32.276
Atomization energy at 0 K (kcal/mol): -1862.1988459451
Atomization energy at 298.15 K (kcal/mol): -1873.860473201
Atomization enthalpy at 298.15 K (kcal/mol): -1884.5293812191
Atomization free energy at 298.15 K (kcal/mol): -1733.24888399