Molecule SMILES: CC12OC3C4C(OC13)C24
Rotational constants A, B, C (GHz): 2.94212, 2.0202, 1.81399
Dipole moment mu (Debye): 1.0328
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3376
Electronic spatial extent r2 (Bohr^2): 839.678
Zero-point vibrational energy (Hartree): 0.137878
Internal energy at 0 K (Hartree): -421.796375
Internal energy at 298.15 K (Hartree): -421.790136
Enthalpy at 298.15 K (Hartree): -421.789192
Free energy at 298.15 K (Hartree): -421.826647
Heat capacity at 298.15 K (cal/mol K): 26.479
Atomization energy at 0 K (kcal/mol): -1717.8868361611
Atomization energy at 298.15 K (kcal/mol): -1729.0815967211
Atomization enthalpy at 298.15 K (kcal/mol): -1738.564512729
Atomization free energy at 298.15 K (kcal/mol): -1600.7428285321