Molecule SMILES: COC1(C)OC(=O)C=C1
Rotational constants A, B, C (GHz): 2.92946, 1.30603, 1.16774
Dipole moment mu (Debye): 3.9864
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1118.7042
Zero-point vibrational energy (Hartree): 0.134327
Internal energy at 0 K (Hartree): -459.007936
Internal energy at 298.15 K (Hartree): -458.999287
Enthalpy at 298.15 K (Hartree): -458.998343
Free energy at 298.15 K (Hartree): -459.041262
Heat capacity at 298.15 K (cal/mol K): 31.977
Atomization energy at 0 K (kcal/mol): -1713.967414947
Atomization energy at 298.15 K (kcal/mol): -1723.649251308
Atomization enthalpy at 298.15 K (kcal/mol): -1733.132167316
Atomization free energy at 298.15 K (kcal/mol): -1598.483796132