Molecule SMILES: O=C1COC2CC2CO1
Rotational constants A, B, C (GHz): 3.32473, 1.43523, 1.11278
Dipole moment mu (Debye): 3.9
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1069.9575
Zero-point vibrational energy (Hartree): 0.137295
Internal energy at 0 K (Hartree): -458.969444
Internal energy at 298.15 K (Hartree): -458.962017
Enthalpy at 298.15 K (Hartree): -458.961073
Free energy at 298.15 K (Hartree): -459.001499
Heat capacity at 298.15 K (cal/mol K): 28.808
Atomization energy at 0 K (kcal/mol): -1689.8133385191
Atomization energy at 298.15 K (kcal/mol): -1700.261990878
Atomization enthalpy at 298.15 K (kcal/mol): -1709.744906886
Atomization free energy at 298.15 K (kcal/mol): -1573.532155765