Molecule SMILES: CC12OC3C4CC(C14)C23
Rotational constants A, B, C (GHz): 3.47256, 1.82201, 1.56396
Dipole moment mu (Debye): 1.5976
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 914.8315
Zero-point vibrational energy (Hartree): 0.161471
Internal energy at 0 K (Hartree): -385.842357
Internal energy at 298.15 K (Hartree): -385.83585
Enthalpy at 298.15 K (Hartree): -385.834906
Free energy at 298.15 K (Hartree): -385.872771
Heat capacity at 298.15 K (cal/mol K): 27.912
Atomization energy at 0 K (kcal/mol): -1883.074187848
Atomization energy at 298.15 K (kcal/mol): -1895.878508993
Atomization enthalpy at 298.15 K (kcal/mol): -1906.547417011
Atomization free energy at 298.15 K (kcal/mol): -1752.904348397