Molecule SMILES: CC(C)(CO)C=O
Rotational constants A, B, C (GHz): 3.37325, 2.03221, 1.77186
Dipole moment mu (Debye): 2.6858
Isotropic polarizability alpha (Bohr^3): 60.3
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 803.6117
Zero-point vibrational energy (Hartree): 0.145152
Internal energy at 0 K (Hartree): -346.86454
Internal energy at 298.15 K (Hartree): -346.855773
Enthalpy at 298.15 K (Hartree): -346.854829
Free energy at 298.15 K (Hartree): -346.897331
Heat capacity at 298.15 K (cal/mol K): 30.941
Atomization energy at 0 K (kcal/mol): -1568.014469128
Atomization energy at 298.15 K (kcal/mol): -1577.621631918
Atomization enthalpy at 298.15 K (kcal/mol): -1587.105802944
Atomization free energy at 298.15 K (kcal/mol): -1457.3344317081