Molecule SMILES: CC(C)(CO)OCC=O
Rotational constants A, B, C (GHz): 3.80175, 0.71715, 0.70028
Dipole moment mu (Debye): 3.0682
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1668.4635
Zero-point vibrational energy (Hartree): 0.176999
Internal energy at 0 K (Hartree): -461.358471
Internal energy at 298.15 K (Hartree): -461.347055
Enthalpy at 298.15 K (Hartree): -461.346111
Free energy at 298.15 K (Hartree): -461.396313
Heat capacity at 298.15 K (cal/mol K): 39.533
Atomization energy at 0 K (kcal/mol): -1933.2460424341
Atomization energy at 298.15 K (kcal/mol): -1944.7457723681
Atomization enthalpy at 298.15 K (kcal/mol): -1956.6006723961
Atomization free energy at 298.15 K (kcal/mol): -1793.8543307191