Molecule SMILES: OC1C=CC2OC2C=C1
Rotational constants A, B, C (GHz): 2.40244, 1.85373, 1.55085
Dipole moment mu (Debye): 3.1277
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 935.7819
Zero-point vibrational energy (Hartree): 0.137948
Internal energy at 0 K (Hartree): -421.804362
Internal energy at 298.15 K (Hartree): -421.797208
Enthalpy at 298.15 K (Hartree): -421.796264
Free energy at 298.15 K (Hartree): -421.835498
Heat capacity at 298.15 K (cal/mol K): 29.102
Atomization energy at 0 K (kcal/mol): -1722.8987505441
Atomization energy at 298.15 K (kcal/mol): -1733.5193403691
Atomization enthalpy at 298.15 K (kcal/mol): -1743.002256377
Atomization free energy at 298.15 K (kcal/mol): -1606.296910691