Molecule SMILES: C1OCC2OC2CC=C1
Rotational constants A, B, C (GHz): 2.4177, 1.71047, 1.11504
Dipole moment mu (Debye): 1.5906
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1091.8431
Zero-point vibrational energy (Hartree): 0.161141
Internal energy at 0 K (Hartree): -422.993378
Internal energy at 298.15 K (Hartree): -422.985787
Enthalpy at 298.15 K (Hartree): -422.984843
Free energy at 298.15 K (Hartree): -423.025219
Heat capacity at 298.15 K (cal/mol K): 30.257
Atomization energy at 0 K (kcal/mol): -1841.1653717741
Atomization energy at 298.15 K (kcal/mol): -1853.288845654
Atomization enthalpy at 298.15 K (kcal/mol): -1863.957753672
Atomization free energy at 298.15 K (kcal/mol): -1711.6349639941