Molecule SMILES: CC(C)(CC=O)OC=O
Rotational constants A, B, C (GHz): 2.39041, 1.01269, 0.85319
Dipole moment mu (Debye): 3.9807
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1402.541
Zero-point vibrational energy (Hartree): 0.154387
Internal energy at 0 K (Hartree): -460.199035
Internal energy at 298.15 K (Hartree): -460.188544
Enthalpy at 298.15 K (Hartree): -460.1876
Free energy at 298.15 K (Hartree): -460.235325
Heat capacity at 298.15 K (cal/mol K): 36.568
Atomization energy at 0 K (kcal/mol): -1833.5411374241
Atomization energy at 298.15 K (kcal/mol): -1843.844207695
Atomization enthalpy at 298.15 K (kcal/mol): -1854.5131157131
Atomization free energy at 298.15 K (kcal/mol): -1706.546493513