Molecule SMILES: C1C2OC3C=CC1C3O2
Rotational constants A, B, C (GHz): 2.99522, 2.14728, 1.82898
Dipole moment mu (Debye): 1.8627
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 812.9786
Zero-point vibrational energy (Hartree): 0.140561
Internal energy at 0 K (Hartree): -421.841751
Internal energy at 298.15 K (Hartree): -421.836071
Enthalpy at 298.15 K (Hartree): -421.835127
Free energy at 298.15 K (Hartree): -421.871469
Heat capacity at 298.15 K (cal/mol K): 24.778
Atomization energy at 0 K (kcal/mol): -1746.3606845451
Atomization energy at 298.15 K (kcal/mol): -1757.9062226361
Atomization enthalpy at 298.15 K (kcal/mol): -1767.389138644
Atomization free energy at 298.15 K (kcal/mol): -1628.86903693