Molecule SMILES: CCC(O)C(C)(C)C=O
Rotational constants A, B, C (GHz): 2.60279, 1.04257, 0.92035
Dipole moment mu (Debye): 3.1162
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1414.3758
Zero-point vibrational energy (Hartree): 0.201447
Internal energy at 0 K (Hartree): -425.445153
Internal energy at 298.15 K (Hartree): -425.433732
Enthalpy at 298.15 K (Hartree): -425.432788
Free energy at 298.15 K (Hartree): -425.481432
Heat capacity at 298.15 K (cal/mol K): 41.431
Atomization energy at 0 K (kcal/mol): -2123.9730104211
Atomization energy at 298.15 K (kcal/mol): -2137.2473358071
Atomization enthalpy at 298.15 K (kcal/mol): -2150.288227845
Atomization free energy at 298.15 K (kcal/mol): -1970.485564039