Molecule SMILES: CC12C3OC4C(OC14)C23
Rotational constants A, B, C (GHz): 2.7337, 2.19735, 1.68312
Dipole moment mu (Debye): 1.2262
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 853.6292
Zero-point vibrational energy (Hartree): 0.138137
Internal energy at 0 K (Hartree): -421.791937
Internal energy at 298.15 K (Hartree): -421.785678
Enthalpy at 298.15 K (Hartree): -421.784734
Free energy at 298.15 K (Hartree): -421.822283
Heat capacity at 298.15 K (cal/mol K): 26.296
Atomization energy at 0 K (kcal/mol): -1715.1019512191
Atomization energy at 298.15 K (kcal/mol): -1726.2841615991
Atomization enthalpy at 298.15 K (kcal/mol): -1735.767077607
Atomization free energy at 298.15 K (kcal/mol): -1598.0043792561