Molecule SMILES: CCCOC(=O)CC=O
Rotational constants A, B, C (GHz): 5.08973, 0.58113, 0.54845
Dipole moment mu (Debye): 3.2585
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 2023.7131
Zero-point vibrational energy (Hartree): 0.155711
Internal energy at 0 K (Hartree): -460.212445
Internal energy at 298.15 K (Hartree): -460.201898
Enthalpy at 298.15 K (Hartree): -460.200953
Free energy at 298.15 K (Hartree): -460.250415
Heat capacity at 298.15 K (cal/mol K): 35.238
Atomization energy at 0 K (kcal/mol): -1841.9560331141
Atomization energy at 298.15 K (kcal/mol): -1852.2239628811
Atomization enthalpy at 298.15 K (kcal/mol): -1862.8922433901
Atomization free energy at 298.15 K (kcal/mol): -1716.015604323