Molecule SMILES: COC(CCO)C1CC1
Rotational constants A, B, C (GHz): 2.52846, 0.91994, 0.73695
Dipole moment mu (Debye): 1.3529
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1607.8388
Zero-point vibrational energy (Hartree): 0.20386
Internal energy at 0 K (Hartree): -425.394275
Internal energy at 298.15 K (Hartree): -425.383457
Enthalpy at 298.15 K (Hartree): -425.382512
Free energy at 298.15 K (Hartree): -425.430991
Heat capacity at 298.15 K (cal/mol K): 38.591
Atomization energy at 0 K (kcal/mol): -2092.0466075191
Atomization energy at 298.15 K (kcal/mol): -2105.6993208321
Atomization enthalpy at 298.15 K (kcal/mol): -2118.739585361
Atomization free energy at 298.15 K (kcal/mol): -1938.83338257