Molecule SMILES: CC(C)OCC(=O)CO
Rotational constants A, B, C (GHz): 3.3257, 0.74145, 0.63727
Dipole moment mu (Debye): 3.9464
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1779.5929
Zero-point vibrational energy (Hartree): 0.178107
Internal energy at 0 K (Hartree): -461.374008
Internal energy at 298.15 K (Hartree): -461.363021
Enthalpy at 298.15 K (Hartree): -461.362077
Free energy at 298.15 K (Hartree): -461.411793
Heat capacity at 298.15 K (cal/mol K): 38.433
Atomization energy at 0 K (kcal/mol): -1942.9956497671
Atomization energy at 298.15 K (kcal/mol): -1954.7645810621
Atomization enthalpy at 298.15 K (kcal/mol): -1966.6194810901
Atomization free energy at 298.15 K (kcal/mol): -1803.5681700391