Molecule SMILES: OCCOC1C2COC12
Rotational constants A, B, C (GHz): 3.04605, 1.21015, 1.03043
Dipole moment mu (Debye): 3.1361
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1205.9703
Zero-point vibrational energy (Hartree): 0.159039
Internal energy at 0 K (Hartree): -460.090922
Internal energy at 298.15 K (Hartree): -460.082459
Enthalpy at 298.15 K (Hartree): -460.081514
Free energy at 298.15 K (Hartree): -460.124661
Heat capacity at 298.15 K (cal/mol K): 31.668
Atomization energy at 0 K (kcal/mol): -1765.6992569071
Atomization energy at 298.15 K (kcal/mol): -1777.27491543
Atomization enthalpy at 298.15 K (kcal/mol): -1787.9431959391
Atomization free energy at 298.15 K (kcal/mol): -1637.103837537