Molecule SMILES: CC(=O)C(C)(C)OC=O
Rotational constants A, B, C (GHz): 2.62314, 1.11819, 0.95209
Dipole moment mu (Debye): 1.7481
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1294.4211
Zero-point vibrational energy (Hartree): 0.154175
Internal energy at 0 K (Hartree): -460.211158
Internal energy at 298.15 K (Hartree): -460.200564
Enthalpy at 298.15 K (Hartree): -460.19962
Free energy at 298.15 K (Hartree): -460.247481
Heat capacity at 298.15 K (cal/mol K): 37.289
Atomization energy at 0 K (kcal/mol): -1841.1484290311
Atomization energy at 298.15 K (kcal/mol): -1851.386865875
Atomization enthalpy at 298.15 K (kcal/mol): -1862.055773893
Atomization free energy at 298.15 K (kcal/mol): -1714.1744929171