Molecule SMILES: CC(O)C(C)C(=O)CO
Rotational constants A, B, C (GHz): 2.5833, 1.01814, 0.8481
Dipole moment mu (Debye): 4.2397
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1443.4358
Zero-point vibrational energy (Hartree): 0.17875
Internal energy at 0 K (Hartree): -461.381172
Internal energy at 298.15 K (Hartree): -461.370204
Enthalpy at 298.15 K (Hartree): -461.36926
Free energy at 298.15 K (Hartree): -461.417557
Heat capacity at 298.15 K (cal/mol K): 39.31
Atomization energy at 0 K (kcal/mol): -1947.4911242431
Atomization energy at 298.15 K (kcal/mol): -1959.2719782091
Atomization enthalpy at 298.15 K (kcal/mol): -1971.126878237
Atomization free energy at 298.15 K (kcal/mol): -1807.1851319151