Molecule SMILES: OCC1OC2CC1C=C2
Rotational constants A, B, C (GHz): 3.24373, 1.36069, 1.30121
Dipole moment mu (Debye): 2.6912
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1054.3072
Zero-point vibrational energy (Hartree): 0.1618
Internal energy at 0 K (Hartree): -423.017606
Internal energy at 298.15 K (Hartree): -423.010287
Enthalpy at 298.15 K (Hartree): -423.009342
Free energy at 298.15 K (Hartree): -423.049308
Heat capacity at 298.15 K (cal/mol K): 29.823
Atomization energy at 0 K (kcal/mol): -1856.3686598261
Atomization energy at 298.15 K (kcal/mol): -1868.662816154
Atomization enthalpy at 298.15 K (kcal/mol): -1879.331096663
Atomization free energy at 298.15 K (kcal/mol): -1726.751028295