Molecule SMILES: CCCC(=O)OCCC
Rotational constants A, B, C (GHz): 6.10846, 0.53289, 0.49918
Dipole moment mu (Debye): 1.8012
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 2307.7506
Zero-point vibrational energy (Hartree): 0.203033
Internal energy at 0 K (Hartree): -425.4809
Internal energy at 298.15 K (Hartree): -425.469456
Enthalpy at 298.15 K (Hartree): -425.468511
Free energy at 298.15 K (Hartree): -425.51975
Heat capacity at 298.15 K (cal/mol K): 39.052
Atomization energy at 0 K (kcal/mol): -2146.4045746441
Atomization energy at 298.15 K (kcal/mol): -2159.664467323
Atomization enthalpy at 298.15 K (kcal/mol): -2172.704731852
Atomization free energy at 298.15 K (kcal/mol): -1994.530453901