Molecule SMILES: OC12C3OC(C13)C21CC1
Rotational constants A, B, C (GHz): 2.55537, 1.93237, 1.41314
Dipole moment mu (Debye): 2.6349
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 946.0283
Zero-point vibrational energy (Hartree): 0.135219
Internal energy at 0 K (Hartree): -421.725527
Internal energy at 298.15 K (Hartree): -421.718244
Enthalpy at 298.15 K (Hartree): -421.7173
Free energy at 298.15 K (Hartree): -421.75684
Heat capacity at 298.15 K (cal/mol K): 29.672
Atomization energy at 0 K (kcal/mol): -1673.4290785291
Atomization energy at 298.15 K (kcal/mol): -1683.968719693
Atomization enthalpy at 298.15 K (kcal/mol): -1693.451635701
Atomization free energy at 298.15 K (kcal/mol): -1556.938307769