Molecule SMILES: CC(OCC(C)=O)C=O
Rotational constants A, B, C (GHz): 4.12411, 0.70098, 0.62276
Dipole moment mu (Debye): 4.4446
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1769.444
Zero-point vibrational energy (Hartree): 0.153326
Internal energy at 0 K (Hartree): -460.178149
Internal energy at 298.15 K (Hartree): -460.167186
Enthalpy at 298.15 K (Hartree): -460.166242
Free energy at 298.15 K (Hartree): -460.216317
Heat capacity at 298.15 K (cal/mol K): 36.603
Atomization energy at 0 K (kcal/mol): -1820.4349844501
Atomization energy at 298.15 K (kcal/mol): -1830.441870473
Atomization enthalpy at 298.15 K (kcal/mol): -1841.110778491
Atomization free energy at 298.15 K (kcal/mol): -1694.6188024411