Molecule SMILES: CC12OC3COC1(C)C23
Rotational constants A, B, C (GHz): 2.42809, 2.05612, 1.37707
Dipole moment mu (Debye): 2.0163
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 989.7336
Zero-point vibrational energy (Hartree): 0.158538
Internal energy at 0 K (Hartree): -422.992042
Internal energy at 298.15 K (Hartree): -422.984029
Enthalpy at 298.15 K (Hartree): -422.983085
Free energy at 298.15 K (Hartree): -423.024001
Heat capacity at 298.15 K (cal/mol K): 31.623
Atomization energy at 0 K (kcal/mol): -1840.3270197501
Atomization energy at 298.15 K (kcal/mol): -1852.1856848321
Atomization enthalpy at 298.15 K (kcal/mol): -1862.85459285
Atomization free energy at 298.15 K (kcal/mol): -1710.8706580321