Molecule SMILES: C1OC2C3C2C2OC3C12
Rotational constants A, B, C (GHz): 3.22968, 2.05388, 1.67328
Dipole moment mu (Debye): 0.5173
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 832.4722
Zero-point vibrational energy (Hartree): 0.139746
Internal energy at 0 K (Hartree): -421.775806
Internal energy at 298.15 K (Hartree): -421.769988
Enthalpy at 298.15 K (Hartree): -421.769044
Free energy at 298.15 K (Hartree): -421.80588
Heat capacity at 298.15 K (cal/mol K): 24.823
Atomization energy at 0 K (kcal/mol): -1704.9796035401
Atomization energy at 298.15 K (kcal/mol): -1716.4385453891
Atomization enthalpy at 298.15 K (kcal/mol): -1725.921461397
Atomization free energy at 298.15 K (kcal/mol): -1587.7113491291