Molecule SMILES: CCC(O)C(C)CCO
Rotational constants A, B, C (GHz): 3.31105, 0.6928, 0.60249
Dipole moment mu (Debye): 2.6995
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 1923.2052
Zero-point vibrational energy (Hartree): 0.226102
Internal energy at 0 K (Hartree): -426.627086
Internal energy at 298.15 K (Hartree): -426.615153
Enthalpy at 298.15 K (Hartree): -426.614209
Free energy at 298.15 K (Hartree): -426.664807
Heat capacity at 298.15 K (cal/mol K): 42.789
Atomization energy at 0 K (kcal/mol): -2237.7949854041
Atomization energy at 298.15 K (kcal/mol): -2252.5251316701
Atomization enthalpy at 298.15 K (kcal/mol): -2266.752015718
Atomization free energy at 298.15 K (kcal/mol): -2071.841445228