Molecule SMILES: CC1OCCC(CO)O1
Rotational constants A, B, C (GHz): 2.48235, 1.26601, 0.88877
Dipole moment mu (Debye): 1.6657
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3466
Electronic spatial extent r2 (Bohr^2): 1330.8567
Zero-point vibrational energy (Hartree): 0.182883
Internal energy at 0 K (Hartree): -461.374141
Internal energy at 298.15 K (Hartree): -461.365099
Enthalpy at 298.15 K (Hartree): -461.364155
Free energy at 298.15 K (Hartree): -461.407781
Heat capacity at 298.15 K (cal/mol K): 34.474
Atomization energy at 0 K (kcal/mol): -1943.0791084641
Atomization energy at 298.15 K (kcal/mol): -1956.068544764
Atomization enthalpy at 298.15 K (kcal/mol): -1967.923444792
Atomization free energy at 298.15 K (kcal/mol): -1801.0506039311