Molecule SMILES: COCC(O)C(C)(C)C
Rotational constants A, B, C (GHz): 2.33804, 1.03291, 0.87745
Dipole moment mu (Debye): 1.8955
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1505.3829
Zero-point vibrational energy (Hartree): 0.224894
Internal energy at 0 K (Hartree): -426.619136
Internal energy at 298.15 K (Hartree): -426.607262
Enthalpy at 298.15 K (Hartree): -426.606318
Free energy at 298.15 K (Hartree): -426.656226
Heat capacity at 298.15 K (cal/mol K): 43.37
Atomization energy at 0 K (kcal/mol): -2232.8062888541
Atomization energy at 298.15 K (kcal/mol): -2247.5734581511
Atomization enthalpy at 298.15 K (kcal/mol): -2261.800342199
Atomization free energy at 298.15 K (kcal/mol): -2066.456790499