Molecule SMILES: CC(O)C(C)(C)C=O
Rotational constants A, B, C (GHz): 2.34909, 1.85562, 1.44865
Dipole moment mu (Debye): 1.538
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 991.2024
Zero-point vibrational energy (Hartree): 0.173134
Internal energy at 0 K (Hartree): -386.156859
Internal energy at 298.15 K (Hartree): -386.146842
Enthalpy at 298.15 K (Hartree): -386.145898
Free energy at 298.15 K (Hartree): -386.190879
Heat capacity at 298.15 K (cal/mol K): 36.491
Atomization energy at 0 K (kcal/mol): -1847.2566016371
Atomization energy at 298.15 K (kcal/mol): -1858.745663918
Atomization enthalpy at 298.15 K (kcal/mol): -1870.00819545
Atomization free energy at 298.15 K (kcal/mol): -1714.849692601