Molecule SMILES: COCC(=O)C(C)CO
Rotational constants A, B, C (GHz): 3.7697, 0.6838, 0.66927
Dipole moment mu (Debye): 2.3615
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1787.1223
Zero-point vibrational energy (Hartree): 0.178306
Internal energy at 0 K (Hartree): -461.358145
Internal energy at 298.15 K (Hartree): -461.346754
Enthalpy at 298.15 K (Hartree): -461.34581
Free energy at 298.15 K (Hartree): -461.396496
Heat capacity at 298.15 K (cal/mol K): 38.631
Atomization energy at 0 K (kcal/mol): -1933.0414745001
Atomization energy at 298.15 K (kcal/mol): -1944.556892159
Atomization enthalpy at 298.15 K (kcal/mol): -1956.411792187
Atomization free energy at 298.15 K (kcal/mol): -1793.969164866