Molecule SMILES: OC1C=CC2(O)COC12
Rotational constants A, B, C (GHz): 2.84141, 1.62345, 1.27836
Dipole moment mu (Debye): 2.4798
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 996.8672
Zero-point vibrational energy (Hartree): 0.136568
Internal energy at 0 K (Hartree): -458.943288
Internal energy at 298.15 K (Hartree): -458.935652
Enthalpy at 298.15 K (Hartree): -458.934708
Free energy at 298.15 K (Hartree): -458.975136
Heat capacity at 298.15 K (cal/mol K): 30.275
Atomization energy at 0 K (kcal/mol): -1673.4002131151
Atomization energy at 298.15 K (kcal/mol): -1683.717716093
Atomization enthalpy at 298.15 K (kcal/mol): -1693.200632101
Atomization free energy at 298.15 K (kcal/mol): -1556.9891359981