Molecule SMILES: OCCCC(O)CO
Rotational constants A, B, C (GHz): 6.61925, 0.68608, 0.6472
Dipole moment mu (Debye): 3.2654
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1695.629
Zero-point vibrational energy (Hartree): 0.17516
Internal energy at 0 K (Hartree): -423.264801
Internal energy at 298.15 K (Hartree): -423.254747
Enthalpy at 298.15 K (Hartree): -423.253803
Free energy at 298.15 K (Hartree): -423.300335
Heat capacity at 298.15 K (cal/mol K): 35.378
Atomization energy at 0 K (kcal/mol): -1778.315325352
Atomization energy at 298.15 K (kcal/mol): -1789.7805422911
Atomization enthalpy at 298.15 K (kcal/mol): -1801.043073823
Atomization free energy at 298.15 K (kcal/mol): -1646.6024412701