Molecule SMILES: CCC(CC=O)OC=O
Rotational constants A, B, C (GHz): 1.83784, 1.0876, 0.73179
Dipole moment mu (Debye): 3.6168
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1535.4266
Zero-point vibrational energy (Hartree): 0.155326
Internal energy at 0 K (Hartree): -460.198521
Internal energy at 298.15 K (Hartree): -460.188022
Enthalpy at 298.15 K (Hartree): -460.187077
Free energy at 298.15 K (Hartree): -460.236069
Heat capacity at 298.15 K (cal/mol K): 35.342
Atomization energy at 0 K (kcal/mol): -1833.2185977981
Atomization energy at 298.15 K (kcal/mol): -1843.516647997
Atomization enthalpy at 298.15 K (kcal/mol): -1854.1849285061
Atomization free energy at 298.15 K (kcal/mol): -1707.013360209