Molecule SMILES: CC(C)(C(=O)CO)OC
Rotational constants A, B, C (GHz): 2.4832, 1.12192, 0.93963
Dipole moment mu (Debye): 3.7889
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1354.3789
Zero-point vibrational energy (Hartree): 0.177781
Internal energy at 0 K (Hartree): -461.371107
Internal energy at 298.15 K (Hartree): -461.360042
Enthalpy at 298.15 K (Hartree): -461.359097
Free energy at 298.15 K (Hartree): -461.407679
Heat capacity at 298.15 K (cal/mol K): 39.541
Atomization energy at 0 K (kcal/mol): -1941.1752461581
Atomization energy at 298.15 K (kcal/mol): -1952.8952317511
Atomization enthalpy at 298.15 K (kcal/mol): -1964.7495042701
Atomization free energy at 298.15 K (kcal/mol): -1800.986598013