Molecule SMILES: O=C1COC2CC(C2)O1
Rotational constants A, B, C (GHz): 2.9023, 1.67234, 1.2995
Dipole moment mu (Debye): 4.187
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 981.3938
Zero-point vibrational energy (Hartree): 0.13734
Internal energy at 0 K (Hartree): -458.968195
Internal energy at 298.15 K (Hartree): -458.961043
Enthalpy at 298.15 K (Hartree): -458.960098
Free energy at 298.15 K (Hartree): -458.999904
Heat capacity at 298.15 K (cal/mol K): 28.184
Atomization energy at 0 K (kcal/mol): -1689.0295797781
Atomization energy at 298.15 K (kcal/mol): -1699.650797112
Atomization enthalpy at 298.15 K (kcal/mol): -1709.133085611
Atomization free energy at 298.15 K (kcal/mol): -1572.5312789101