Molecule SMILES: CCC(O)CCCC=O
Rotational constants A, B, C (GHz): 5.74781, 0.48437, 0.4665
Dipole moment mu (Debye): 3.4079
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 2353.0991
Zero-point vibrational energy (Hartree): 0.20237
Internal energy at 0 K (Hartree): -425.444486
Internal energy at 298.15 K (Hartree): -425.433093
Enthalpy at 298.15 K (Hartree): -425.432149
Free energy at 298.15 K (Hartree): -425.482517
Heat capacity at 298.15 K (cal/mol K): 39.652
Atomization energy at 0 K (kcal/mol): -2123.5544619181
Atomization energy at 298.15 K (kcal/mol): -2136.846357556
Atomization enthalpy at 298.15 K (kcal/mol): -2149.887249594
Atomization free energy at 298.15 K (kcal/mol): -1971.166411304