Molecule SMILES: CCC(OC)C(O)C=O
Rotational constants A, B, C (GHz): 2.27837, 1.11505, 0.80867
Dipole moment mu (Debye): 2.0901
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1453.3847
Zero-point vibrational energy (Hartree): 0.178625
Internal energy at 0 K (Hartree): -461.36177
Internal energy at 298.15 K (Hartree): -461.350841
Enthalpy at 298.15 K (Hartree): -461.349897
Free energy at 298.15 K (Hartree): -461.398752
Heat capacity at 298.15 K (cal/mol K): 38.154
Atomization energy at 0 K (kcal/mol): -1935.3161946251
Atomization energy at 298.15 K (kcal/mol): -1947.121521442
Atomization enthalpy at 298.15 K (kcal/mol): -1958.97642147
Atomization free energy at 298.15 K (kcal/mol): -1795.38482517