Molecule SMILES: COCC(C)(CO)C=O
Rotational constants A, B, C (GHz): 2.80244, 0.96112, 0.87057
Dipole moment mu (Debye): 3.5824
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1439.8858
Zero-point vibrational energy (Hartree): 0.178966
Internal energy at 0 K (Hartree): -461.358225
Internal energy at 298.15 K (Hartree): -461.347334
Enthalpy at 298.15 K (Hartree): -461.34639
Free energy at 298.15 K (Hartree): -461.394414
Heat capacity at 298.15 K (cal/mol K): 38.25
Atomization energy at 0 K (kcal/mol): -1933.0916752201
Atomization energy at 298.15 K (kcal/mol): -1944.920847379
Atomization enthalpy at 298.15 K (kcal/mol): -1956.775747407
Atomization free energy at 298.15 K (kcal/mol): -1792.6626911281