Molecule SMILES: OC12C3OC4C1C4(O)C23
Rotational constants A, B, C (GHz): 2.91262, 1.7695, 1.44239
Dipole moment mu (Debye): 1.0766
Isotropic polarizability alpha (Bohr^3): 62.62
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 903.3402
Zero-point vibrational energy (Hartree): 0.111899
Internal energy at 0 K (Hartree): -457.681709
Internal energy at 298.15 K (Hartree): -457.674784
Enthalpy at 298.15 K (Hartree): -457.67384
Free energy at 298.15 K (Hartree): -457.712555
Heat capacity at 298.15 K (cal/mol K): 28.486
Atomization energy at 0 K (kcal/mol): -1509.5996563181
Atomization energy at 298.15 K (kcal/mol): -1518.586212707
Atomization enthalpy at 298.15 K (kcal/mol): -1526.883136705
Atomization free energy at 298.15 K (kcal/mol): -1405.930776955