Molecule SMILES: C1OC1C12CC3OC1C23
Rotational constants A, B, C (GHz): 4.43739, 1.19326, 1.14927
Dipole moment mu (Debye): 0.618
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1088.022
Zero-point vibrational energy (Hartree): 0.136018
Internal energy at 0 K (Hartree): -421.725222
Internal energy at 298.15 K (Hartree): -421.718131
Enthalpy at 298.15 K (Hartree): -421.717187
Free energy at 298.15 K (Hartree): -421.757186
Heat capacity at 298.15 K (cal/mol K): 27.758
Atomization energy at 0 K (kcal/mol): -1673.237688284
Atomization energy at 298.15 K (kcal/mol): -1683.8978111761
Atomization enthalpy at 298.15 K (kcal/mol): -1693.380727184
Atomization free energy at 298.15 K (kcal/mol): -1557.155425883