Molecule SMILES: COC(C)CC(C)=O
Rotational constants A, B, C (GHz): 3.13137, 1.26187, 1.05471
Dipole moment mu (Debye): 1.9133
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1219.6651
Zero-point vibrational energy (Hartree): 0.172936
Internal energy at 0 K (Hartree): -386.159167
Internal energy at 298.15 K (Hartree): -386.148868
Enthalpy at 298.15 K (Hartree): -386.147924
Free energy at 298.15 K (Hartree): -386.195643
Heat capacity at 298.15 K (cal/mol K): 35.313
Atomization energy at 0 K (kcal/mol): -1848.7048924091
Atomization energy at 298.15 K (kcal/mol): -1860.0169971521
Atomization enthalpy at 298.15 K (kcal/mol): -1871.279528684
Atomization free energy at 298.15 K (kcal/mol): -1717.8391454771