Molecule SMILES: CC12CC3CC(C1)C23C
Rotational constants A, B, C (GHz): 2.26542, 1.76294, 1.55813
Dipole moment mu (Debye): 0.3089
Isotropic polarizability alpha (Bohr^3): 88.94
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1051.9266
Zero-point vibrational energy (Hartree): 0.206297
Internal energy at 0 K (Hartree): -351.133734
Internal energy at 298.15 K (Hartree): -351.125255
Enthalpy at 298.15 K (Hartree): -351.12431
Free energy at 298.15 K (Hartree): -351.165915
Heat capacity at 298.15 K (cal/mol K): 34.542
Atomization energy at 0 K (kcal/mol): -2201.906490676
Atomization energy at 298.15 K (kcal/mol): -2217.0282025581
Atomization enthalpy at 298.15 K (kcal/mol): -2230.068467087
Atomization free energy at 298.15 K (kcal/mol): -2046.359559756