Molecule SMILES: CC(=O)COCCCO
Rotational constants A, B, C (GHz): 6.55211, 0.47377, 0.44813
Dipole moment mu (Debye): 4.7542
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 2401.714
Zero-point vibrational energy (Hartree): 0.177893
Internal energy at 0 K (Hartree): -461.361577
Internal energy at 298.15 K (Hartree): -461.350014
Enthalpy at 298.15 K (Hartree): -461.34907
Free energy at 298.15 K (Hartree): -461.400819
Heat capacity at 298.15 K (cal/mol K): 38.264
Atomization energy at 0 K (kcal/mol): -1935.1950853881
Atomization energy at 298.15 K (kcal/mol): -1946.602571499
Atomization enthalpy at 298.15 K (kcal/mol): -1958.457471527
Atomization free energy at 298.15 K (kcal/mol): -1796.681886273