Molecule SMILES: COC1OCC(CO)=C1
Rotational constants A, B, C (GHz): 3.75455, 0.9117, 0.78569
Dipole moment mu (Debye): 0.7065
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1473.6912
Zero-point vibrational energy (Hartree): 0.158077
Internal energy at 0 K (Hartree): -460.152712
Internal energy at 298.15 K (Hartree): -460.143295
Enthalpy at 298.15 K (Hartree): -460.142351
Free energy at 298.15 K (Hartree): -460.187543
Heat capacity at 298.15 K (cal/mol K): 33.551
Atomization energy at 0 K (kcal/mol): -1804.4730380171
Atomization energy at 298.15 K (kcal/mol): -1815.450052954
Atomization enthalpy at 298.15 K (kcal/mol): -1826.118960972
Atomization free energy at 298.15 K (kcal/mol): -1676.562858475