Molecule SMILES: CC(C)OC(C)(C)C=O
Rotational constants A, B, C (GHz): 2.79197, 0.95928, 0.89215
Dipole moment mu (Debye): 2.8197
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1463.8537
Zero-point vibrational energy (Hartree): 0.199975
Internal energy at 0 K (Hartree): -425.44243
Internal energy at 298.15 K (Hartree): -425.430768
Enthalpy at 298.15 K (Hartree): -425.429824
Free energy at 298.15 K (Hartree): -425.480359
Heat capacity at 298.15 K (cal/mol K): 41.558
Atomization energy at 0 K (kcal/mol): -2122.2643034141
Atomization energy at 298.15 K (kcal/mol): -2135.387399131
Atomization enthalpy at 298.15 K (kcal/mol): -2148.428291169
Atomization free energy at 298.15 K (kcal/mol): -1969.8122468821