Molecule SMILES: C1C2OC3C4CC3(C4)C12
Rotational constants A, B, C (GHz): 3.54699, 1.69138, 1.5278
Dipole moment mu (Debye): 1.4948
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 930.718
Zero-point vibrational energy (Hartree): 0.161994
Internal energy at 0 K (Hartree): -385.791427
Internal energy at 298.15 K (Hartree): -385.785156
Enthalpy at 298.15 K (Hartree): -385.784212
Free energy at 298.15 K (Hartree): -385.821584
Heat capacity at 298.15 K (cal/mol K): 27.644
Atomization energy at 0 K (kcal/mol): -1851.115154478
Atomization energy at 298.15 K (kcal/mol): -1864.067567747
Atomization enthalpy at 298.15 K (kcal/mol): -1874.736475765
Atomization free energy at 298.15 K (kcal/mol): -1720.784045214