Molecule SMILES: CCCC(CO)OC
Rotational constants A, B, C (GHz): 2.70088, 1.17451, 0.91679
Dipole moment mu (Debye): 2.117
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1363.3704
Zero-point vibrational energy (Hartree): 0.198118
Internal energy at 0 K (Hartree): -387.334314
Internal energy at 298.15 K (Hartree): -387.323928
Enthalpy at 298.15 K (Hartree): -387.322983
Free energy at 298.15 K (Hartree): -387.370234
Heat capacity at 298.15 K (cal/mol K): 36.409
Atomization energy at 0 K (kcal/mol): -1958.2685913181
Atomization energy at 298.15 K (kcal/mol): -1971.3032082661
Atomization enthalpy at 298.15 K (kcal/mol): -1983.7511042991
Atomization free energy at 298.15 K (kcal/mol): -1813.68298761