Molecule SMILES: CC(OC=O)C(C)(C)C
Rotational constants A, B, C (GHz): 2.52604, 1.02336, 0.89674
Dipole moment mu (Debye): 4.0002
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1435.9555
Zero-point vibrational energy (Hartree): 0.201821
Internal energy at 0 K (Hartree): -425.46666
Internal energy at 298.15 K (Hartree): -425.455515
Enthalpy at 298.15 K (Hartree): -425.454571
Free energy at 298.15 K (Hartree): -425.503034
Heat capacity at 298.15 K (cal/mol K): 40.615
Atomization energy at 0 K (kcal/mol): -2137.468846484
Atomization energy at 298.15 K (kcal/mol): -2150.916364354
Atomization enthalpy at 298.15 K (kcal/mol): -2163.957256392
Atomization free energy at 298.15 K (kcal/mol): -1984.041013457