Molecule SMILES: C1OC11CC2OC3C2C13
Rotational constants A, B, C (GHz): 3.62749, 1.5429, 1.43182
Dipole moment mu (Debye): 0.9688
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 941.9679
Zero-point vibrational energy (Hartree): 0.137096
Internal energy at 0 K (Hartree): -421.765482
Internal energy at 298.15 K (Hartree): -421.758951
Enthalpy at 298.15 K (Hartree): -421.758007
Free energy at 298.15 K (Hartree): -421.796323
Heat capacity at 298.15 K (cal/mol K): 27.005
Atomization energy at 0 K (kcal/mol): -1698.5012006241
Atomization energy at 298.15 K (kcal/mol): -1709.5127285561
Atomization enthalpy at 298.15 K (kcal/mol): -1718.995644564
Atomization free energy at 298.15 K (kcal/mol): -1581.714245616