Molecule SMILES: CC12OC3C4C1C4(O)C23
Rotational constants A, B, C (GHz): 3.15447, 1.70563, 1.3998
Dipole moment mu (Debye): 1.6613
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 949.0167
Zero-point vibrational energy (Hartree): 0.135211
Internal energy at 0 K (Hartree): -421.741687
Internal energy at 298.15 K (Hartree): -421.73451
Enthalpy at 298.15 K (Hartree): -421.733566
Free energy at 298.15 K (Hartree): -421.772744
Heat capacity at 298.15 K (cal/mol K): 29.587
Atomization energy at 0 K (kcal/mol): -1683.5696239691
Atomization energy at 298.15 K (kcal/mol): -1694.175781087
Atomization enthalpy at 298.15 K (kcal/mol): -1703.658697095
Atomization free energy at 298.15 K (kcal/mol): -1566.9182109051