Molecule SMILES: CCC(O)CCCO
Rotational constants A, B, C (GHz): 6.28659, 0.68648, 0.64815
Dipole moment mu (Debye): 2.7163
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1766.2465
Zero-point vibrational energy (Hartree): 0.197911
Internal energy at 0 K (Hartree): -387.341528
Internal energy at 298.15 K (Hartree): -387.330912
Enthalpy at 298.15 K (Hartree): -387.329967
Free energy at 298.15 K (Hartree): -387.377618
Heat capacity at 298.15 K (cal/mol K): 37.316
Atomization energy at 0 K (kcal/mol): -1962.795441244
Atomization energy at 298.15 K (kcal/mol): -1975.685731122
Atomization enthalpy at 298.15 K (kcal/mol): -1988.133627155
Atomization free energy at 298.15 K (kcal/mol): -1818.316514066