Molecule SMILES: CCCC(O)C(=O)CC
Rotational constants A, B, C (GHz): 2.8526, 0.7737, 0.64469
Dipole moment mu (Debye): 2.7648
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1830.9799
Zero-point vibrational energy (Hartree): 0.202665
Internal energy at 0 K (Hartree): -425.460531
Internal energy at 298.15 K (Hartree): -425.449285
Enthalpy at 298.15 K (Hartree): -425.44834
Free energy at 298.15 K (Hartree): -425.497977
Heat capacity at 298.15 K (cal/mol K): 39.823
Atomization energy at 0 K (kcal/mol): -2133.6228438231
Atomization energy at 298.15 K (kcal/mol): -2147.006983284
Atomization enthalpy at 298.15 K (kcal/mol): -2160.047247813
Atomization free energy at 298.15 K (kcal/mol): -1980.867700444