Molecule SMILES: COC12C3C4C3C1OC24
Rotational constants A, B, C (GHz): 3.36006, 1.71792, 1.47323
Dipole moment mu (Debye): 0.6646
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 925.3411
Zero-point vibrational energy (Hartree): 0.136043
Internal energy at 0 K (Hartree): -421.726246
Internal energy at 298.15 K (Hartree): -421.719258
Enthalpy at 298.15 K (Hartree): -421.718314
Free energy at 298.15 K (Hartree): -421.757668
Heat capacity at 298.15 K (cal/mol K): 27.837
Atomization energy at 0 K (kcal/mol): -1673.8802575001
Atomization energy at 298.15 K (kcal/mol): -1684.6050138191
Atomization enthalpy at 298.15 K (kcal/mol): -1694.087929827
Atomization free energy at 298.15 K (kcal/mol): -1557.4578852211