Molecule SMILES: CC12OC3(C)C4C(C14)C23
Rotational constants A, B, C (GHz): 2.90656, 1.89161, 1.45835
Dipole moment mu (Debye): 1.4475
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0927
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 965.2357
Zero-point vibrational energy (Hartree): 0.158506
Internal energy at 0 K (Hartree): -385.826212
Internal energy at 298.15 K (Hartree): -385.818681
Enthalpy at 298.15 K (Hartree): -385.817736
Free energy at 298.15 K (Hartree): -385.857539
Heat capacity at 298.15 K (cal/mol K): 30.996
Atomization energy at 0 K (kcal/mol): -1872.943055043
Atomization energy at 298.15 K (kcal/mol): -1885.1048069721
Atomization enthalpy at 298.15 K (kcal/mol): -1895.773087481
Atomization free energy at 298.15 K (kcal/mol): -1743.346131309