Molecule SMILES: CC1OC1CC(O)C=O
Rotational constants A, B, C (GHz): 3.67151, 0.77058, 0.72284
Dipole moment mu (Debye): 2.4134
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1587.594
Zero-point vibrational energy (Hartree): 0.155999
Internal energy at 0 K (Hartree): -460.151063
Internal energy at 298.15 K (Hartree): -460.141218
Enthalpy at 298.15 K (Hartree): -460.140273
Free energy at 298.15 K (Hartree): -460.187009
Heat capacity at 298.15 K (cal/mol K): 34.926
Atomization energy at 0 K (kcal/mol): -1803.4382756761
Atomization energy at 298.15 K (kcal/mol): -1814.146716761
Atomization enthalpy at 298.15 K (kcal/mol): -1824.81499727
Atomization free energy at 298.15 K (kcal/mol): -1676.2277686691