Molecule SMILES: CCCC(=O)CCCO
Rotational constants A, B, C (GHz): 6.53991, 0.48154, 0.45604
Dipole moment mu (Debye): 3.6983
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 2430.9942
Zero-point vibrational energy (Hartree): 0.202283
Internal energy at 0 K (Hartree): -425.451436
Internal energy at 298.15 K (Hartree): -425.43974
Enthalpy at 298.15 K (Hartree): -425.438796
Free energy at 298.15 K (Hartree): -425.490587
Heat capacity at 298.15 K (cal/mol K): 39.864
Atomization energy at 0 K (kcal/mol): -2127.9156494681
Atomization energy at 298.15 K (kcal/mol): -2141.017409879
Atomization enthalpy at 298.15 K (kcal/mol): -2154.0583019171
Atomization free energy at 298.15 K (kcal/mol): -1976.230408934