Molecule SMILES: COC(CC(C)O)C=O
Rotational constants A, B, C (GHz): 2.05915, 0.99772, 0.79583
Dipole moment mu (Debye): 1.3482
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1540.9492
Zero-point vibrational energy (Hartree): 0.178049
Internal energy at 0 K (Hartree): -461.360369
Internal energy at 298.15 K (Hartree): -461.349223
Enthalpy at 298.15 K (Hartree): -461.348279
Free energy at 298.15 K (Hartree): -461.397753
Heat capacity at 298.15 K (cal/mol K): 38.689
Atomization energy at 0 K (kcal/mol): -1934.4370545161
Atomization energy at 298.15 K (kcal/mol): -1946.10621188
Atomization enthalpy at 298.15 K (kcal/mol): -1957.961111908
Atomization free energy at 298.15 K (kcal/mol): -1794.7579436791