Molecule SMILES: CCC(CO)C(C)CO
Rotational constants A, B, C (GHz): 1.76305, 1.0113, 0.78928
Dipole moment mu (Debye): 2.0313
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1618.8193
Zero-point vibrational energy (Hartree): 0.226315
Internal energy at 0 K (Hartree): -426.6202
Internal energy at 298.15 K (Hartree): -426.608163
Enthalpy at 298.15 K (Hartree): -426.607219
Free energy at 298.15 K (Hartree): -426.658032
Heat capacity at 298.15 K (cal/mol K): 42.87
Atomization energy at 0 K (kcal/mol): -2233.4739584301
Atomization energy at 298.15 K (kcal/mol): -2248.13884376
Atomization enthalpy at 298.15 K (kcal/mol): -2262.365727808
Atomization free energy at 298.15 K (kcal/mol): -2067.590071753