Molecule SMILES: CCC(O)(CC)C(C)O
Rotational constants A, B, C (GHz): 1.62634, 1.41593, 1.07943
Dipole moment mu (Debye): 2.0133
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1359.8305
Zero-point vibrational energy (Hartree): 0.225328
Internal energy at 0 K (Hartree): -426.633782
Internal energy at 298.15 K (Hartree): -426.621891
Enthalpy at 298.15 K (Hartree): -426.620947
Free energy at 298.15 K (Hartree): -426.670293
Heat capacity at 298.15 K (cal/mol K): 44.112
Atomization energy at 0 K (kcal/mol): -2241.9967856681
Atomization energy at 298.15 K (kcal/mol): -2256.753287312
Atomization enthalpy at 298.15 K (kcal/mol): -2270.98017136
Atomization free energy at 298.15 K (kcal/mol): -2075.283959602