Molecule SMILES: CC1(OCCCO1)CO
Rotational constants A, B, C (GHz): 2.3787, 1.38049, 1.30805
Dipole moment mu (Debye): 3.3194
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1134.4374
Zero-point vibrational energy (Hartree): 0.182452
Internal energy at 0 K (Hartree): -461.366852
Internal energy at 298.15 K (Hartree): -461.357819
Enthalpy at 298.15 K (Hartree): -461.356875
Free energy at 298.15 K (Hartree): -461.400095
Heat capacity at 298.15 K (cal/mol K): 35.017
Atomization energy at 0 K (kcal/mol): -1938.5051953631
Atomization energy at 298.15 K (kcal/mol): -1951.500279244
Atomization enthalpy at 298.15 K (kcal/mol): -1963.355179272
Atomization free energy at 298.15 K (kcal/mol): -1796.227569757