Molecule SMILES: C1C2OC22C=CCOC12
Rotational constants A, B, C (GHz): 3.17372, 1.76691, 1.2643
Dipole moment mu (Debye): 1.4722
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 974.9942
Zero-point vibrational energy (Hartree): 0.137037
Internal energy at 0 K (Hartree): -421.786797
Internal energy at 298.15 K (Hartree): -421.779927
Enthalpy at 298.15 K (Hartree): -421.778983
Free energy at 298.15 K (Hartree): -421.817875
Heat capacity at 298.15 K (cal/mol K): 27.8
Atomization energy at 0 K (kcal/mol): -1711.876554959
Atomization energy at 298.15 K (kcal/mol): -1722.6753573401
Atomization enthalpy at 298.15 K (kcal/mol): -1732.158273348
Atomization free energy at 298.15 K (kcal/mol): -1595.238319584