Molecule SMILES: COC(CO)C1CO1
Rotational constants A, B, C (GHz): 2.72115, 1.56491, 1.13356
Dipole moment mu (Debye): 3.0927
Isotropic polarizability alpha (Bohr^3): 64.24
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1082.7839
Zero-point vibrational energy (Hartree): 0.151824
Internal energy at 0 K (Hartree): -422.030194
Internal energy at 298.15 K (Hartree): -422.021167
Enthalpy at 298.15 K (Hartree): -422.020223
Free energy at 298.15 K (Hartree): -422.064541
Heat capacity at 298.15 K (cal/mol K): 31.535
Atomization energy at 0 K (kcal/mol): -1631.4399413031
Atomization energy at 298.15 K (kcal/mol): -1641.772504497
Atomization enthalpy at 298.15 K (kcal/mol): -1651.849044019
Atomization free energy at 298.15 K (kcal/mol): -1512.35316581