Molecule SMILES: OC1CC2(O)C3OC3C12
Rotational constants A, B, C (GHz): 2.57893, 1.83831, 1.37555
Dipole moment mu (Debye): 2.5467
Isotropic polarizability alpha (Bohr^3): 66.35
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 949.9705
Zero-point vibrational energy (Hartree): 0.135096
Internal energy at 0 K (Hartree): -458.889188
Internal energy at 298.15 K (Hartree): -458.881634
Enthalpy at 298.15 K (Hartree): -458.88069
Free energy at 298.15 K (Hartree): -458.920698
Heat capacity at 298.15 K (cal/mol K): 30.642
Atomization energy at 0 K (kcal/mol): -1639.4519762151
Atomization energy at 298.15 K (kcal/mol): -1649.8209349311
Atomization enthalpy at 298.15 K (kcal/mol): -1659.3038509391
Atomization free energy at 298.15 K (kcal/mol): -1522.8288010561