Molecule SMILES: CCC(O)COC=O
Rotational constants A, B, C (GHz): 5.87333, 0.9049, 0.82798
Dipole moment mu (Debye): 5.3228
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1374.1952
Zero-point vibrational energy (Hartree): 0.151408
Internal energy at 0 K (Hartree): -422.09911
Internal energy at 298.15 K (Hartree): -422.089741
Enthalpy at 298.15 K (Hartree): -422.088797
Free energy at 298.15 K (Hartree): -422.133717
Heat capacity at 298.15 K (cal/mol K): 32.614
Atomization energy at 0 K (kcal/mol): -1674.6853515471
Atomization energy at 298.15 K (kcal/mol): -1684.803306663
Atomization enthalpy at 298.15 K (kcal/mol): -1694.879846185
Atomization free energy at 298.15 K (kcal/mol): -1555.761728394