Molecule SMILES: CC(O)CCC(=O)CO
Rotational constants A, B, C (GHz): 4.60028, 0.5914, 0.56455
Dipole moment mu (Debye): 2.6428
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1990.5783
Zero-point vibrational energy (Hartree): 0.179011
Internal energy at 0 K (Hartree): -461.382993
Internal energy at 298.15 K (Hartree): -461.372123
Enthalpy at 298.15 K (Hartree): -461.371179
Free energy at 298.15 K (Hartree): -461.420375
Heat capacity at 298.15 K (cal/mol K): 38.506
Atomization energy at 0 K (kcal/mol): -1948.6338181321
Atomization energy at 298.15 K (kcal/mol): -1960.47616798
Atomization enthalpy at 298.15 K (kcal/mol): -1972.331068008
Atomization free energy at 298.15 K (kcal/mol): -1808.953452277