Molecule SMILES: C1OC1C1=CCC2OC12
Rotational constants A, B, C (GHz): 3.83164, 1.20522, 1.03207
Dipole moment mu (Debye): 3.4179
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1161.5645
Zero-point vibrational energy (Hartree): 0.13618
Internal energy at 0 K (Hartree): -421.786737
Internal energy at 298.15 K (Hartree): -421.779301
Enthalpy at 298.15 K (Hartree): -421.778356
Free energy at 298.15 K (Hartree): -421.819132
Heat capacity at 298.15 K (cal/mol K): 28.486
Atomization energy at 0 K (kcal/mol): -1711.8389044191
Atomization energy at 298.15 K (kcal/mol): -1722.282536706
Atomization enthalpy at 298.15 K (kcal/mol): -1731.764825205
Atomization free energy at 298.15 K (kcal/mol): -1596.0270983971