Molecule SMILES: OC1C2OC3C=CC1C23
Rotational constants A, B, C (GHz): 2.58144, 2.11506, 1.75779
Dipole moment mu (Debye): 2.2553
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 849.3323
Zero-point vibrational energy (Hartree): 0.13863
Internal energy at 0 K (Hartree): -421.796184
Internal energy at 298.15 K (Hartree): -421.789775
Enthalpy at 298.15 K (Hartree): -421.788831
Free energy at 298.15 K (Hartree): -421.826692
Heat capacity at 298.15 K (cal/mol K): 26.877
Atomization energy at 0 K (kcal/mol): -1717.766981942
Atomization energy at 298.15 K (kcal/mol): -1728.8550659721
Atomization enthalpy at 298.15 K (kcal/mol): -1738.33798198
Atomization free energy at 298.15 K (kcal/mol): -1600.771066437