Molecule SMILES: CCCC(O)C(O)CC
Rotational constants A, B, C (GHz): 3.52513, 0.69017, 0.60769
Dipole moment mu (Debye): 0.0657
Isotropic polarizability alpha (Bohr^3): 86.17
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1954.1823
Zero-point vibrational energy (Hartree): 0.225822
Internal energy at 0 K (Hartree): -426.636155
Internal energy at 298.15 K (Hartree): -426.624241
Enthalpy at 298.15 K (Hartree): -426.623297
Free energy at 298.15 K (Hartree): -426.673622
Heat capacity at 298.15 K (cal/mol K): 42.934
Atomization energy at 0 K (kcal/mol): -2243.485864525
Atomization energy at 298.15 K (kcal/mol): -2258.227933462
Atomization enthalpy at 298.15 K (kcal/mol): -2272.45481751
Atomization free energy at 298.15 K (kcal/mol): -2077.3729370631