Molecule SMILES: CCC(CO)CCO
Rotational constants A, B, C (GHz): 2.18979, 1.1781, 0.82374
Dipole moment mu (Debye): 1.3619
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 1434.8449
Zero-point vibrational energy (Hartree): 0.198183
Internal energy at 0 K (Hartree): -387.332963
Internal energy at 298.15 K (Hartree): -387.322298
Enthalpy at 298.15 K (Hartree): -387.321354
Free energy at 298.15 K (Hartree): -387.369167
Heat capacity at 298.15 K (cal/mol K): 37.301
Atomization energy at 0 K (kcal/mol): -1957.4208266591
Atomization energy at 298.15 K (kcal/mol): -1970.280368596
Atomization enthalpy at 298.15 K (kcal/mol): -1982.728892138
Atomization free energy at 298.15 K (kcal/mol): -1813.013435507