Molecule SMILES: OCC1COCC(O)C1
Rotational constants A, B, C (GHz): 3.07971, 1.00457, 0.79858
Dipole moment mu (Debye): 1.2741
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1429.3145
Zero-point vibrational energy (Hartree): 0.182988
Internal energy at 0 K (Hartree): -461.360074
Internal energy at 298.15 K (Hartree): -461.350767
Enthalpy at 298.15 K (Hartree): -461.349823
Free energy at 298.15 K (Hartree): -461.394018
Heat capacity at 298.15 K (cal/mol K): 35.151
Atomization energy at 0 K (kcal/mol): -1934.2519393611
Atomization energy at 298.15 K (kcal/mol): -1947.075085776
Atomization enthalpy at 298.15 K (kcal/mol): -1958.929985804
Atomization free energy at 298.15 K (kcal/mol): -1792.414197564