Molecule SMILES: C1C2OC22COC3C1C23
Rotational constants A, B, C (GHz): 2.69352, 2.2482, 1.64014
Dipole moment mu (Debye): 1.0015
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 849.9209
Zero-point vibrational energy (Hartree): 0.138555
Internal energy at 0 K (Hartree): -421.768361
Internal energy at 298.15 K (Hartree): -421.762221
Enthalpy at 298.15 K (Hartree): -421.761276
Free energy at 298.15 K (Hartree): -421.798518
Heat capacity at 298.15 K (cal/mol K): 26.076
Atomization energy at 0 K (kcal/mol): -1700.3077990351
Atomization energy at 298.15 K (kcal/mol): -1711.5646829861
Atomization enthalpy at 298.15 K (kcal/mol): -1721.046971485
Atomization free energy at 298.15 K (kcal/mol): -1583.091627871