Molecule SMILES: CC(O)CC1COC1=O
Rotational constants A, B, C (GHz): 3.07109, 0.93904, 0.85915
Dipole moment mu (Debye): 3.2816
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1415.6224
Zero-point vibrational energy (Hartree): 0.157986
Internal energy at 0 K (Hartree): -460.191386
Internal energy at 298.15 K (Hartree): -460.181908
Enthalpy at 298.15 K (Hartree): -460.180963
Free energy at 298.15 K (Hartree): -460.226467
Heat capacity at 298.15 K (cal/mol K): 34.05
Atomization energy at 0 K (kcal/mol): -1828.7413210831
Atomization energy at 298.15 K (kcal/mol): -1839.6800579711
Atomization enthalpy at 298.15 K (kcal/mol): -1850.34833848
Atomization free energy at 298.15 K (kcal/mol): -1700.988018791