Molecule SMILES: C1CC23C4CC12CC3O4
Rotational constants A, B, C (GHz): 2.98726, 1.86664, 1.75807
Dipole moment mu (Debye): 1.9222
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 888.8978
Zero-point vibrational energy (Hartree): 0.160943
Internal energy at 0 K (Hartree): -385.79678
Internal energy at 298.15 K (Hartree): -385.790176
Enthalpy at 298.15 K (Hartree): -385.789232
Free energy at 298.15 K (Hartree): -385.827259
Heat capacity at 298.15 K (cal/mol K): 28.186
Atomization energy at 0 K (kcal/mol): -1854.4742101551
Atomization energy at 298.15 K (kcal/mol): -1867.2176629271
Atomization enthalpy at 298.15 K (kcal/mol): -1877.886570945
Atomization free energy at 298.15 K (kcal/mol): -1724.3451587891