Molecule SMILES: CC12C3OC1C1(CC1)C23
Rotational constants A, B, C (GHz): 3.04726, 1.54632, 1.28687
Dipole moment mu (Debye): 1.9277
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1054.7274
Zero-point vibrational energy (Hartree): 0.158853
Internal energy at 0 K (Hartree): -385.805051
Internal energy at 298.15 K (Hartree): -385.797337
Enthalpy at 298.15 K (Hartree): -385.796392
Free energy at 298.15 K (Hartree): -385.836916
Heat capacity at 298.15 K (cal/mol K): 30.945
Atomization energy at 0 K (kcal/mol): -1859.664337094
Atomization energy at 298.15 K (kcal/mol): -1871.7112548761
Atomization enthalpy at 298.15 K (kcal/mol): -1882.379535385
Atomization free energy at 298.15 K (kcal/mol): -1730.405013202