Molecule SMILES: OCC(CO)C1CCO1
Rotational constants A, B, C (GHz): 2.9136, 0.98678, 0.85239
Dipole moment mu (Debye): 3.5673
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1416.5456
Zero-point vibrational energy (Hartree): 0.182099
Internal energy at 0 K (Hartree): -461.32873
Internal energy at 298.15 K (Hartree): -461.318944
Enthalpy at 298.15 K (Hartree): -461.318
Free energy at 298.15 K (Hartree): -461.364225
Heat capacity at 298.15 K (cal/mol K): 35.404
Atomization energy at 0 K (kcal/mol): -1914.5832972651
Atomization energy at 298.15 K (kcal/mol): -1927.105866869
Atomization enthalpy at 298.15 K (kcal/mol): -1938.960766897
Atomization free energy at 298.15 K (kcal/mol): -1773.718821927