Molecule SMILES: COCCCC(=O)OC
Rotational constants A, B, C (GHz): 7.44646, 0.49553, 0.47142
Dipole moment mu (Debye): 2.5405
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 2322.1839
Zero-point vibrational energy (Hartree): 0.179435
Internal energy at 0 K (Hartree): -461.388066
Internal energy at 298.15 K (Hartree): -461.376859
Enthalpy at 298.15 K (Hartree): -461.375915
Free energy at 298.15 K (Hartree): -461.426495
Heat capacity at 298.15 K (cal/mol K): 37.153
Atomization energy at 0 K (kcal/mol): -1951.8171712891
Atomization energy at 298.15 K (kcal/mol): -1963.4480506041
Atomization enthalpy at 298.15 K (kcal/mol): -1975.302950632
Atomization free energy at 298.15 K (kcal/mol): -1812.793807357