Molecule SMILES: CC(O)C(C)(C)CC=O
Rotational constants A, B, C (GHz): 2.71784, 0.94848, 0.87493
Dipole moment mu (Debye): 3.3216
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1449.395
Zero-point vibrational energy (Hartree): 0.201445
Internal energy at 0 K (Hartree): -425.4399
Internal energy at 298.15 K (Hartree): -425.428583
Enthalpy at 298.15 K (Hartree): -425.427639
Free energy at 298.15 K (Hartree): -425.476387
Heat capacity at 298.15 K (cal/mol K): 41.344
Atomization energy at 0 K (kcal/mol): -2120.6767056441
Atomization energy at 298.15 K (kcal/mol): -2134.016291966
Atomization enthalpy at 298.15 K (kcal/mol): -2147.057184004
Atomization free energy at 298.15 K (kcal/mol): -1967.319781134