Molecule SMILES: COCC1(CO1)C(C)=O
Rotational constants A, B, C (GHz): 2.29293, 1.24427, 0.98177
Dipole moment mu (Debye): 1.8099
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1299.4444
Zero-point vibrational energy (Hartree): 0.155156
Internal energy at 0 K (Hartree): -460.145253
Internal energy at 298.15 K (Hartree): -460.13503
Enthalpy at 298.15 K (Hartree): -460.134086
Free energy at 298.15 K (Hartree): -460.181302
Heat capacity at 298.15 K (cal/mol K): 35.419
Atomization energy at 0 K (kcal/mol): -1799.7924483861
Atomization energy at 298.15 K (kcal/mol): -1810.263691069
Atomization enthalpy at 298.15 K (kcal/mol): -1820.9325990871
Atomization free energy at 298.15 K (kcal/mol): -1672.646574806