Molecule SMILES: CC12OC3C4OC1C4C23
Rotational constants A, B, C (GHz): 3.11311, 1.96359, 1.82156
Dipole moment mu (Debye): 2.7031
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 840.1626
Zero-point vibrational energy (Hartree): 0.136807
Internal energy at 0 K (Hartree): -421.740589
Internal energy at 298.15 K (Hartree): -421.734285
Enthalpy at 298.15 K (Hartree): -421.733341
Free energy at 298.15 K (Hartree): -421.770864
Heat capacity at 298.15 K (cal/mol K): 26.628
Atomization energy at 0 K (kcal/mol): -1682.8806190871
Atomization energy at 298.15 K (kcal/mol): -1694.034591562
Atomization enthalpy at 298.15 K (kcal/mol): -1703.51750757
Atomization free energy at 298.15 K (kcal/mol): -1565.738493985