Molecule SMILES: COC(C1CO1)C(C)=O
Rotational constants A, B, C (GHz): 2.05356, 1.4795, 1.08341
Dipole moment mu (Debye): 2.2239
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1201.5079
Zero-point vibrational energy (Hartree): 0.155356
Internal energy at 0 K (Hartree): -460.13906
Internal energy at 298.15 K (Hartree): -460.128826
Enthalpy at 298.15 K (Hartree): -460.127882
Free energy at 298.15 K (Hartree): -460.175319
Heat capacity at 298.15 K (cal/mol K): 35.157
Atomization energy at 0 K (kcal/mol): -1795.906285149
Atomization energy at 298.15 K (kcal/mol): -1806.3706252331
Atomization enthalpy at 298.15 K (kcal/mol): -1817.0395332511
Atomization free energy at 298.15 K (kcal/mol): -1668.892188459