Molecule SMILES: CC(=O)CCOCC=O
Rotational constants A, B, C (GHz): 7.337, 0.48589, 0.4609
Dipole moment mu (Debye): 3.2744
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 2271.5063
Zero-point vibrational energy (Hartree): 0.153742
Internal energy at 0 K (Hartree): -460.180097
Internal energy at 298.15 K (Hartree): -460.169029
Enthalpy at 298.15 K (Hartree): -460.168085
Free energy at 298.15 K (Hartree): -460.219233
Heat capacity at 298.15 K (cal/mol K): 35.942
Atomization energy at 0 K (kcal/mol): -1821.6573719821
Atomization energy at 298.15 K (kcal/mol): -1831.59836956
Atomization enthalpy at 298.15 K (kcal/mol): -1842.267277578
Atomization free energy at 298.15 K (kcal/mol): -1696.448618685