Molecule SMILES: CCCC(O)C(O)CO
Rotational constants A, B, C (GHz): 3.66607, 0.68931, 0.6065
Dipole moment mu (Debye): 2.2083
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1884.7271
Zero-point vibrational energy (Hartree): 0.203146
Internal energy at 0 K (Hartree): -462.559786
Internal energy at 298.15 K (Hartree): -462.548449
Enthalpy at 298.15 K (Hartree): -462.547505
Free energy at 298.15 K (Hartree): -462.596727
Heat capacity at 298.15 K (cal/mol K): 40.929
Atomization energy at 0 K (kcal/mol): -2059.2303968551
Atomization energy at 298.15 K (kcal/mol): -2072.556805488
Atomization enthalpy at 298.15 K (kcal/mol): -2085.5976975261
Atomization free energy at 298.15 K (kcal/mol): -1905.902337759