Molecule SMILES: C1OC2CC3OC12C=C3
Rotational constants A, B, C (GHz): 3.25142, 1.92403, 1.61515
Dipole moment mu (Debye): 2.3657
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 863.6302
Zero-point vibrational energy (Hartree): 0.138398
Internal energy at 0 K (Hartree): -421.78305
Internal energy at 298.15 K (Hartree): -421.776888
Enthalpy at 298.15 K (Hartree): -421.775944
Free energy at 298.15 K (Hartree): -421.813178
Heat capacity at 298.15 K (cal/mol K): 26.346
Atomization energy at 0 K (kcal/mol): -1709.5252787361
Atomization energy at 298.15 K (kcal/mol): -1720.7683574891
Atomization enthalpy at 298.15 K (kcal/mol): -1730.251273497
Atomization free energy at 298.15 K (kcal/mol): -1592.2909098111