Molecule SMILES: OC1COC2C3CC12O3
Rotational constants A, B, C (GHz): 2.76641, 1.77947, 1.36005
Dipole moment mu (Debye): 0.9736
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 953.2383
Zero-point vibrational energy (Hartree): 0.135982
Internal energy at 0 K (Hartree): -458.849926
Internal energy at 298.15 K (Hartree): -458.842638
Enthalpy at 298.15 K (Hartree): -458.841694
Free energy at 298.15 K (Hartree): -458.881661
Heat capacity at 298.15 K (cal/mol K): 28.871
Atomization energy at 0 K (kcal/mol): -1614.8147178571
Atomization energy at 298.15 K (kcal/mol): -1625.3505939671
Atomization enthalpy at 298.15 K (kcal/mol): -1634.833509975
Atomization free energy at 298.15 K (kcal/mol): -1498.3327322231