Molecule SMILES: CCC(CCO)C=O
Rotational constants A, B, C (GHz): 3.13846, 1.05925, 0.84111
Dipole moment mu (Debye): 1.4818
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1381.4163
Zero-point vibrational energy (Hartree): 0.173984
Internal energy at 0 K (Hartree): -386.149787
Internal energy at 298.15 K (Hartree): -386.13955
Enthalpy at 298.15 K (Hartree): -386.138606
Free energy at 298.15 K (Hartree): -386.18606
Heat capacity at 298.15 K (cal/mol K): 34.888
Atomization energy at 0 K (kcal/mol): -1842.8188579891
Atomization energy at 298.15 K (kcal/mol): -1854.16986829
Atomization enthalpy at 298.15 K (kcal/mol): -1865.432399822
Atomization free energy at 298.15 K (kcal/mol): -1711.8257267301