Molecule SMILES: C1OC1C12CC3C1OC23
Rotational constants A, B, C (GHz): 3.73363, 1.32461, 1.18409
Dipole moment mu (Debye): 2.1036
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1060.1223
Zero-point vibrational energy (Hartree): 0.135588
Internal energy at 0 K (Hartree): -421.700475
Internal energy at 298.15 K (Hartree): -421.693355
Enthalpy at 298.15 K (Hartree): -421.692411
Free energy at 298.15 K (Hartree): -421.732492
Heat capacity at 298.15 K (cal/mol K): 27.741
Atomization energy at 0 K (kcal/mol): -1657.7087230611
Atomization energy at 298.15 K (kcal/mol): -1668.3506481921
Atomization enthalpy at 298.15 K (kcal/mol): -1677.8335642
Atomization free energy at 298.15 K (kcal/mol): -1541.6597186371