Molecule SMILES: CC(O)CC(C)(C)C=O
Rotational constants A, B, C (GHz): 2.21277, 1.17661, 1.02594
Dipole moment mu (Debye): 2.9619
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1346.5844
Zero-point vibrational energy (Hartree): 0.202311
Internal energy at 0 K (Hartree): -425.449283
Internal energy at 298.15 K (Hartree): -425.438376
Enthalpy at 298.15 K (Hartree): -425.437431
Free energy at 298.15 K (Hartree): -425.484696
Heat capacity at 298.15 K (cal/mol K): 40.645
Atomization energy at 0 K (kcal/mol): -2126.5646225911
Atomization energy at 298.15 K (kcal/mol): -2140.1614876031
Atomization enthalpy at 298.15 K (kcal/mol): -2153.201752132
Atomization free energy at 298.15 K (kcal/mol): -1972.5337534151