Molecule SMILES: COC1(CO)OCC=C1
Rotational constants A, B, C (GHz): 2.14682, 1.60166, 1.24864
Dipole moment mu (Debye): 3.7832
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1101.4456
Zero-point vibrational energy (Hartree): 0.157805
Internal energy at 0 K (Hartree): -460.152809
Internal energy at 298.15 K (Hartree): -460.143629
Enthalpy at 298.15 K (Hartree): -460.142685
Free energy at 298.15 K (Hartree): -460.186784
Heat capacity at 298.15 K (cal/mol K): 33.802
Atomization energy at 0 K (kcal/mol): -1804.5339063901
Atomization energy at 298.15 K (kcal/mol): -1815.65964096
Atomization enthalpy at 298.15 K (kcal/mol): -1826.328548978
Atomization free energy at 298.15 K (kcal/mol): -1676.086579144