Molecule SMILES: C1C=CC2(O1)COC2
Rotational constants A, B, C (GHz): 4.94682, 1.63254, 1.50924
Dipole moment mu (Debye): 2.6435
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 867.0882
Zero-point vibrational energy (Hartree): 0.131035
Internal energy at 0 K (Hartree): -383.716764
Internal energy at 298.15 K (Hartree): -383.709921
Enthalpy at 298.15 K (Hartree): -383.708977
Free energy at 298.15 K (Hartree): -383.748149
Heat capacity at 298.15 K (cal/mol K): 25.584
Atomization energy at 0 K (kcal/mol): -1571.7782681101
Atomization energy at 298.15 K (kcal/mol): -1581.7048329811
Atomization enthalpy at 298.15 K (kcal/mol): -1590.595380493
Atomization free energy at 298.15 K (kcal/mol): -1464.4597964031