Molecule SMILES: C1OCC11C=CC2OC12
Rotational constants A, B, C (GHz): 3.61911, 1.40519, 1.24312
Dipole moment mu (Debye): 2.2766
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1021.6886
Zero-point vibrational energy (Hartree): 0.136839
Internal energy at 0 K (Hartree): -421.781367
Internal energy at 298.15 K (Hartree): -421.774205
Enthalpy at 298.15 K (Hartree): -421.773261
Free energy at 298.15 K (Hartree): -421.813358
Heat capacity at 298.15 K (cal/mol K): 27.726
Atomization energy at 0 K (kcal/mol): -1708.4691810891
Atomization energy at 298.15 K (kcal/mol): -1719.084750842
Atomization enthalpy at 298.15 K (kcal/mol): -1728.56766685
Atomization free energy at 298.15 K (kcal/mol): -1592.4038614311