Molecule SMILES: CCC(O)C(C)C(C)O
Rotational constants A, B, C (GHz): 2.75601, 0.87564, 0.79845
Dipole moment mu (Debye): 2.7375
Isotropic polarizability alpha (Bohr^3): 85.37
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1619.5838
Zero-point vibrational energy (Hartree): 0.225808
Internal energy at 0 K (Hartree): -426.633545
Internal energy at 298.15 K (Hartree): -426.62179
Enthalpy at 298.15 K (Hartree): -426.620846
Free energy at 298.15 K (Hartree): -426.670209
Heat capacity at 298.15 K (cal/mol K): 43.423
Atomization energy at 0 K (kcal/mol): -2241.8480660351
Atomization energy at 298.15 K (kcal/mol): -2256.689908903
Atomization enthalpy at 298.15 K (kcal/mol): -2270.916792951
Atomization free energy at 298.15 K (kcal/mol): -2075.231248846