Molecule SMILES: C1C=CC2OC2C=C1
Rotational constants A, B, C (GHz): 3.05799, 2.6211, 1.76074
Dipole moment mu (Debye): 1.5513
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 774.8774
Zero-point vibrational energy (Hartree): 0.132641
Internal energy at 0 K (Hartree): -346.587182
Internal energy at 298.15 K (Hartree): -346.580851
Enthalpy at 298.15 K (Hartree): -346.579907
Free energy at 298.15 K (Hartree): -346.617241
Heat capacity at 298.15 K (cal/mol K): 25.547
Atomization energy at 0 K (kcal/mol): -1627.140249635
Atomization energy at 298.15 K (kcal/mol): -1637.388726623
Atomization enthalpy at 298.15 K (kcal/mol): -1646.279274135
Atomization free energy at 298.15 K (kcal/mol): -1519.245724666