Molecule SMILES: CC1(C)OC1(CO)C=O
Rotational constants A, B, C (GHz): 2.07642, 1.53993, 1.02028
Dipole moment mu (Debye): 3.4601
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1209.7949
Zero-point vibrational energy (Hartree): 0.154826
Internal energy at 0 K (Hartree): -460.15179
Internal energy at 298.15 K (Hartree): -460.141492
Enthalpy at 298.15 K (Hartree): -460.140548
Free energy at 298.15 K (Hartree): -460.187087
Heat capacity at 298.15 K (cal/mol K): 36.825
Atomization energy at 0 K (kcal/mol): -1803.8944747191
Atomization energy at 298.15 K (kcal/mol): -1814.3186542271
Atomization enthalpy at 298.15 K (kcal/mol): -1824.987562245
Atomization free energy at 298.15 K (kcal/mol): -1676.2767143711