Molecule SMILES: CCC(OC)C(=O)CO
Rotational constants A, B, C (GHz): 2.18946, 1.05023, 0.80531
Dipole moment mu (Debye): 2.6731
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1502.1635
Zero-point vibrational energy (Hartree): 0.178777
Internal energy at 0 K (Hartree): -461.36657
Internal energy at 298.15 K (Hartree): -461.355572
Enthalpy at 298.15 K (Hartree): -461.354628
Free energy at 298.15 K (Hartree): -461.403545
Heat capacity at 298.15 K (cal/mol K): 38.194
Atomization energy at 0 K (kcal/mol): -1938.3282378251
Atomization energy at 298.15 K (kcal/mol): -1950.090266521
Atomization enthalpy at 298.15 K (kcal/mol): -1961.945166549
Atomization free energy at 298.15 K (kcal/mol): -1798.3924758071