Molecule SMILES: CC12OCC(O1)C=C2
Rotational constants A, B, C (GHz): 3.55185, 2.46078, 2.08293
Dipole moment mu (Debye): 1.3956
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 727.0773
Zero-point vibrational energy (Hartree): 0.13132
Internal energy at 0 K (Hartree): -383.737311
Internal energy at 298.15 K (Hartree): -383.73094
Enthalpy at 298.15 K (Hartree): -383.729996
Free energy at 298.15 K (Hartree): -383.767312
Heat capacity at 298.15 K (cal/mol K): 25.906
Atomization energy at 0 K (kcal/mol): -1584.671695533
Atomization energy at 298.15 K (kcal/mol): -1594.894444652
Atomization enthalpy at 298.15 K (kcal/mol): -1603.784992164
Atomization free energy at 298.15 K (kcal/mol): -1476.48475137