Molecule SMILES: OC1CC23CC4C2OC134
Rotational constants A, B, C (GHz): 3.01588, 1.74444, 1.54951
Dipole moment mu (Debye): 2.5924
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 909.5527
Zero-point vibrational energy (Hartree): 0.134978
Internal energy at 0 K (Hartree): -421.656512
Internal energy at 298.15 K (Hartree): -421.649405
Enthalpy at 298.15 K (Hartree): -421.648461
Free energy at 298.15 K (Hartree): -421.687705
Heat capacity at 298.15 K (cal/mol K): 28.974
Atomization energy at 0 K (kcal/mol): -1630.1215448941
Atomization energy at 298.15 K (kcal/mol): -1640.771627642
Atomization enthalpy at 298.15 K (kcal/mol): -1650.25454365
Atomization free energy at 298.15 K (kcal/mol): -1513.555473054