Molecule SMILES: CC(=O)CC(C)(C)OC
Rotational constants A, B, C (GHz): 2.25726, 1.14966, 1.03602
Dipole moment mu (Debye): 2.7372
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1350.5305
Zero-point vibrational energy (Hartree): 0.200948
Internal energy at 0 K (Hartree): -425.447497
Internal energy at 298.15 K (Hartree): -425.436011
Enthalpy at 298.15 K (Hartree): -425.435067
Free energy at 298.15 K (Hartree): -425.484498
Heat capacity at 298.15 K (cal/mol K): 41.174
Atomization energy at 0 K (kcal/mol): -2125.4438915171
Atomization energy at 298.15 K (kcal/mol): -2138.6774288181
Atomization enthalpy at 298.15 K (kcal/mol): -2151.718320856
Atomization free energy at 298.15 K (kcal/mol): -1972.409506633