Molecule SMILES: CC(O)CCCOC=O
Rotational constants A, B, C (GHz): 4.83912, 0.51058, 0.47914
Dipole moment mu (Debye): 5.3043
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 2244.6471
Zero-point vibrational energy (Hartree): 0.179614
Internal energy at 0 K (Hartree): -461.388251
Internal energy at 298.15 K (Hartree): -461.377388
Enthalpy at 298.15 K (Hartree): -461.376444
Free energy at 298.15 K (Hartree): -461.425968
Heat capacity at 298.15 K (cal/mol K): 37.561
Atomization energy at 0 K (kcal/mol): -1951.9332604541
Atomization energy at 298.15 K (kcal/mol): -1963.780002865
Atomization enthalpy at 298.15 K (kcal/mol): -1975.634902893
Atomization free energy at 298.15 K (kcal/mol): -1812.4631101141