Molecule SMILES: OC12C=CC3C1OC23
Rotational constants A, B, C (GHz): 3.32188, 2.97673, 1.89632
Dipole moment mu (Debye): 2.8188
Isotropic polarizability alpha (Bohr^3): 60.58
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 691.888
Zero-point vibrational energy (Hartree): 0.106679
Internal energy at 0 K (Hartree): -382.449557
Internal energy at 298.15 K (Hartree): -382.443526
Enthalpy at 298.15 K (Hartree): -382.442582
Free energy at 298.15 K (Hartree): -382.479221
Heat capacity at 298.15 K (cal/mol K): 24.727
Atomization energy at 0 K (kcal/mol): -1404.4460906611
Atomization energy at 298.15 K (kcal/mol): -1413.105087352
Atomization enthalpy at 298.15 K (kcal/mol): -1420.809642854
Atomization free energy at 298.15 K (kcal/mol): -1309.418637737