Molecule SMILES: CCCC(O)(CC)CO
Rotational constants A, B, C (GHz): 1.92363, 1.05776, 0.80574
Dipole moment mu (Debye): 2.3033
Isotropic polarizability alpha (Bohr^3): 85.49
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1591.8068
Zero-point vibrational energy (Hartree): 0.226165
Internal energy at 0 K (Hartree): -426.634369
Internal energy at 298.15 K (Hartree): -426.622583
Enthalpy at 298.15 K (Hartree): -426.621639
Free energy at 298.15 K (Hartree): -426.671562
Heat capacity at 298.15 K (cal/mol K): 42.972
Atomization energy at 0 K (kcal/mol): -2242.3651334511
Atomization energy at 298.15 K (kcal/mol): -2257.1875235401
Atomization enthalpy at 298.15 K (kcal/mol): -2271.4144075881
Atomization free energy at 298.15 K (kcal/mol): -2076.080268523