Molecule SMILES: OC1C2OC3CC3(O)C12
Rotational constants A, B, C (GHz): 2.5249, 1.94487, 1.473
Dipole moment mu (Debye): 3.5464
Isotropic polarizability alpha (Bohr^3): 66.66
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 921.7551
Zero-point vibrational energy (Hartree): 0.135698
Internal energy at 0 K (Hartree): -458.911387
Internal energy at 298.15 K (Hartree): -458.903766
Enthalpy at 298.15 K (Hartree): -458.902822
Free energy at 298.15 K (Hartree): -458.943005
Heat capacity at 298.15 K (cal/mol K): 30.648
Atomization energy at 0 K (kcal/mol): -1653.3820485061
Atomization energy at 298.15 K (kcal/mol): -1663.708964119
Atomization enthalpy at 298.15 K (kcal/mol): -1673.191880127
Atomization free energy at 298.15 K (kcal/mol): -1536.826644319