Molecule SMILES: CC(=O)OCC(C)(C)C
Rotational constants A, B, C (GHz): 3.07551, 0.84895, 0.78786
Dipole moment mu (Debye): 1.9747
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1604.8817
Zero-point vibrational energy (Hartree): 0.201493
Internal energy at 0 K (Hartree): -425.483149
Internal energy at 298.15 K (Hartree): -425.471642
Enthalpy at 298.15 K (Hartree): -425.470698
Free energy at 298.15 K (Hartree): -425.520986
Heat capacity at 298.15 K (cal/mol K): 40.773
Atomization energy at 0 K (kcal/mol): -2147.8158423851
Atomization energy at 298.15 K (kcal/mol): -2161.036201997
Atomization enthalpy at 298.15 K (kcal/mol): -2174.0770940351
Atomization free energy at 298.15 K (kcal/mol): -1995.306055025