Molecule SMILES: CC(C)OCC(=O)C
Rotational constants A, B, C (GHz): 4.19413, 1.00241, 0.85857
Dipole moment mu (Debye): 2.9605
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1374.7742
Zero-point vibrational energy (Hartree): 0.172598
Internal energy at 0 K (Hartree): -386.161316
Internal energy at 298.15 K (Hartree): -386.151033
Enthalpy at 298.15 K (Hartree): -386.150089
Free energy at 298.15 K (Hartree): -386.198001
Heat capacity at 298.15 K (cal/mol K): 35.451
Atomization energy at 0 K (kcal/mol): -1850.0534092501
Atomization energy at 298.15 K (kcal/mol): -1861.375554137
Atomization enthalpy at 298.15 K (kcal/mol): -1872.638085669
Atomization free energy at 298.15 K (kcal/mol): -1719.318811699