Molecule SMILES: CC(C)C(=O)C(C)CO
Rotational constants A, B, C (GHz): 2.84469, 0.85729, 0.83362
Dipole moment mu (Debye): 1.2377
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1566.2659
Zero-point vibrational energy (Hartree): 0.20219
Internal energy at 0 K (Hartree): -425.451407
Internal energy at 298.15 K (Hartree): -425.439746
Enthalpy at 298.15 K (Hartree): -425.438802
Free energy at 298.15 K (Hartree): -425.489124
Heat capacity at 298.15 K (cal/mol K): 40.975
Atomization energy at 0 K (kcal/mol): -2127.8974517071
Atomization energy at 298.15 K (kcal/mol): -2141.0211749331
Atomization enthalpy at 298.15 K (kcal/mol): -2154.0620669711
Atomization free energy at 298.15 K (kcal/mol): -1975.312363267