Molecule SMILES: CC1=CC2OC1C=C2
Rotational constants A, B, C (GHz): 3.97741, 2.06722, 1.8936
Dipole moment mu (Debye): 1.8788
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 778.2996
Zero-point vibrational energy (Hartree): 0.131458
Internal energy at 0 K (Hartree): -346.579502
Internal energy at 298.15 K (Hartree): -346.573113
Enthalpy at 298.15 K (Hartree): -346.572169
Free energy at 298.15 K (Hartree): -346.609675
Heat capacity at 298.15 K (cal/mol K): 25.843
Atomization energy at 0 K (kcal/mol): -1622.320980515
Atomization energy at 298.15 K (kcal/mol): -1632.533061981
Atomization enthalpy at 298.15 K (kcal/mol): -1641.423609493
Atomization free energy at 298.15 K (kcal/mol): -1514.497991572