Molecule SMILES: CC12COC(C1)OCC2
Rotational constants A, B, C (GHz): 2.61001, 1.73466, 1.45639
Dipole moment mu (Debye): 2.3613
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1006.8032
Zero-point vibrational energy (Hartree): 0.185428
Internal energy at 0 K (Hartree): -424.25098
Internal energy at 298.15 K (Hartree): -424.243417
Enthalpy at 298.15 K (Hartree): -424.242473
Free energy at 298.15 K (Hartree): -424.282364
Heat capacity at 298.15 K (cal/mol K): 31.285
Atomization energy at 0 K (kcal/mol): -2002.4703252781
Atomization energy at 298.15 K (kcal/mol): -2016.3884748981
Atomization enthalpy at 298.15 K (kcal/mol): -2028.243374926
Atomization free energy at 298.15 K (kcal/mol): -1859.282184113