Molecule SMILES: CC(C)OCC(O)C=O
Rotational constants A, B, C (GHz): 3.30054, 0.75444, 0.64239
Dipole moment mu (Debye): 2.7185
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1757.1423
Zero-point vibrational energy (Hartree): 0.178389
Internal energy at 0 K (Hartree): -461.368288
Internal energy at 298.15 K (Hartree): -461.35742
Enthalpy at 298.15 K (Hartree): -461.356476
Free energy at 298.15 K (Hartree): -461.405803
Heat capacity at 298.15 K (cal/mol K): 38.156
Atomization energy at 0 K (kcal/mol): -1939.4062982871
Atomization energy at 298.15 K (kcal/mol): -1951.249903153
Atomization enthalpy at 298.15 K (kcal/mol): -1963.104803181
Atomization free energy at 298.15 K (kcal/mol): -1799.8093911291