Molecule SMILES: CC12COC(CO1)OC2
Rotational constants A, B, C (GHz): 2.64072, 1.70575, 1.69911
Dipole moment mu (Debye): 1.2462
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 938.4928
Zero-point vibrational energy (Hartree): 0.160807
Internal energy at 0 K (Hartree): -460.168288
Internal energy at 298.15 K (Hartree): -460.160633
Enthalpy at 298.15 K (Hartree): -460.159689
Free energy at 298.15 K (Hartree): -460.200239
Heat capacity at 298.15 K (cal/mol K): 30.112
Atomization energy at 0 K (kcal/mol): -1814.2471182011
Atomization energy at 298.15 K (kcal/mol): -1826.329803996
Atomization enthalpy at 298.15 K (kcal/mol): -1836.998712014
Atomization free energy at 298.15 K (kcal/mol): -1684.5297127391