Molecule SMILES: C1OC1C12CC(O1)C=C2
Rotational constants A, B, C (GHz): 4.02566, 1.33529, 1.25948
Dipole moment mu (Debye): 2.226
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1029.3356
Zero-point vibrational energy (Hartree): 0.136087
Internal energy at 0 K (Hartree): -421.746996
Internal energy at 298.15 K (Hartree): -421.739889
Enthalpy at 298.15 K (Hartree): -421.738945
Free energy at 298.15 K (Hartree): -421.778801
Heat capacity at 298.15 K (cal/mol K): 28.25
Atomization energy at 0 K (kcal/mol): -1686.9010692501
Atomization energy at 298.15 K (kcal/mol): -1697.551151998
Atomization enthalpy at 298.15 K (kcal/mol): -1707.034068006
Atomization free energy at 298.15 K (kcal/mol): -1570.719032918