Molecule SMILES: OCCOC1CCC1O
Rotational constants A, B, C (GHz): 2.73848, 0.93509, 0.87367
Dipole moment mu (Debye): 2.0553
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1449.0973
Zero-point vibrational energy (Hartree): 0.181512
Internal energy at 0 K (Hartree): -461.333864
Internal energy at 298.15 K (Hartree): -461.324104
Enthalpy at 298.15 K (Hartree): -461.32316
Free energy at 298.15 K (Hartree): -461.369605
Heat capacity at 298.15 K (cal/mol K): 35.781
Atomization energy at 0 K (kcal/mol): -1917.8049284711
Atomization energy at 298.15 K (kcal/mol): -1930.343813309
Atomization enthalpy at 298.15 K (kcal/mol): -1942.198713337
Atomization free energy at 298.15 K (kcal/mol): -1777.094820347