Molecule SMILES: CCCC(O)C(C)CO
Rotational constants A, B, C (GHz): 3.5094, 0.68354, 0.60044
Dipole moment mu (Debye): 0.1881
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1937.8386
Zero-point vibrational energy (Hartree): 0.22608
Internal energy at 0 K (Hartree): -426.629968
Internal energy at 298.15 K (Hartree): -426.618032
Enthalpy at 298.15 K (Hartree): -426.617087
Free energy at 298.15 K (Hartree): -426.667599
Heat capacity at 298.15 K (cal/mol K): 42.828
Atomization energy at 0 K (kcal/mol): -2239.6034663421
Atomization energy at 298.15 K (kcal/mol): -2254.3317300811
Atomization enthalpy at 298.15 K (kcal/mol): -2268.5579866201
Atomization free energy at 298.15 K (kcal/mol): -2073.593450356