Molecule SMILES: C1C=CC2C3OC1OC23
Rotational constants A, B, C (GHz): 2.59806, 2.24778, 1.69824
Dipole moment mu (Debye): 0.7878
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 854.1202
Zero-point vibrational energy (Hartree): 0.139017
Internal energy at 0 K (Hartree): -421.818232
Internal energy at 298.15 K (Hartree): -421.811957
Enthalpy at 298.15 K (Hartree): -421.811013
Free energy at 298.15 K (Hartree): -421.848595
Heat capacity at 298.15 K (cal/mol K): 26.239
Atomization energy at 0 K (kcal/mol): -1731.6023003741
Atomization energy at 298.15 K (kcal/mol): -1742.7744706101
Atomization enthalpy at 298.15 K (kcal/mol): -1752.2573866181
Atomization free energy at 298.15 K (kcal/mol): -1614.515396064