Molecule SMILES: OCCOC1COC1=O
Rotational constants A, B, C (GHz): 3.72524, 0.8512, 0.7261
Dipole moment mu (Debye): 2.3706
Isotropic polarizability alpha (Bohr^3): 65.4
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1501.1778
Zero-point vibrational energy (Hartree): 0.134791
Internal energy at 0 K (Hartree): -496.099519
Internal energy at 298.15 K (Hartree): -496.09047
Enthalpy at 298.15 K (Hartree): -496.089526
Free energy at 298.15 K (Hartree): -496.134895
Heat capacity at 298.15 K (cal/mol K): 31.476
Atomization energy at 0 K (kcal/mol): -1634.7607189311
Atomization energy at 298.15 K (kcal/mol): -1644.190924183
Atomization enthalpy at 298.15 K (kcal/mol): -1653.673840191
Atomization free energy at 298.15 K (kcal/mol): -1520.307469894