Molecule SMILES: C1OC2C3OC1C=CC23
Rotational constants A, B, C (GHz): 2.40298, 2.29652, 1.96741
Dipole moment mu (Debye): 0.2854
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 822.2083
Zero-point vibrational energy (Hartree): 0.139357
Internal energy at 0 K (Hartree): -421.806744
Internal energy at 298.15 K (Hartree): -421.80062
Enthalpy at 298.15 K (Hartree): -421.799676
Free energy at 298.15 K (Hartree): -421.836794
Heat capacity at 298.15 K (cal/mol K): 26.208
Atomization energy at 0 K (kcal/mol): -1724.393476982
Atomization energy at 298.15 K (kcal/mol): -1735.660401077
Atomization enthalpy at 298.15 K (kcal/mol): -1745.143317085
Atomization free energy at 298.15 K (kcal/mol): -1607.110162355