Molecule SMILES: CC12OCC=C1C1OC21
Rotational constants A, B, C (GHz): 3.09436, 1.75177, 1.36833
Dipole moment mu (Debye): 1.6521
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 953.2046
Zero-point vibrational energy (Hartree): 0.135328
Internal energy at 0 K (Hartree): -421.754866
Internal energy at 298.15 K (Hartree): -421.747524
Enthalpy at 298.15 K (Hartree): -421.74658
Free energy at 298.15 K (Hartree): -421.786228
Heat capacity at 298.15 K (cal/mol K): 29.27
Atomization energy at 0 K (kcal/mol): -1691.8395650801
Atomization energy at 298.15 K (kcal/mol): -1702.342183213
Atomization enthalpy at 298.15 K (kcal/mol): -1711.825099221
Atomization free energy at 298.15 K (kcal/mol): -1575.379542261