Molecule SMILES: CC12CC3(C)CCC1C23
Rotational constants A, B, C (GHz): 2.54113, 1.66986, 1.25966
Dipole moment mu (Debye): 0.1764
Isotropic polarizability alpha (Bohr^3): 89.09
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 1124.6635
Zero-point vibrational energy (Hartree): 0.207003
Internal energy at 0 K (Hartree): -351.156009
Internal energy at 298.15 K (Hartree): -351.147622
Enthalpy at 298.15 K (Hartree): -351.146678
Free energy at 298.15 K (Hartree): -351.188091
Heat capacity at 298.15 K (cal/mol K): 34.51
Atomization energy at 0 K (kcal/mol): -2215.884253651
Atomization energy at 298.15 K (kcal/mol): -2231.0636963611
Atomization enthalpy at 298.15 K (kcal/mol): -2244.104588399
Atomization free energy at 298.15 K (kcal/mol): -2060.27519934