Molecule SMILES: CCC(=O)CCOC=O
Rotational constants A, B, C (GHz): 6.54897, 0.52912, 0.50835
Dipole moment mu (Debye): 3.7154
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 2121.9959
Zero-point vibrational energy (Hartree): 0.155528
Internal energy at 0 K (Hartree): -460.209663
Internal energy at 298.15 K (Hartree): -460.19899
Enthalpy at 298.15 K (Hartree): -460.198046
Free energy at 298.15 K (Hartree): -460.248311
Heat capacity at 298.15 K (cal/mol K): 35.326
Atomization energy at 0 K (kcal/mol): -1840.2103030761
Atomization energy at 298.15 K (kcal/mol): -1850.3991667091
Atomization enthalpy at 298.15 K (kcal/mol): -1861.068074727
Atomization free energy at 298.15 K (kcal/mol): -1714.695325387