Molecule SMILES: CC12CC3(C)C1CCC23
Rotational constants A, B, C (GHz): 2.37054, 1.81927, 1.35876
Dipole moment mu (Debye): 0.0821
Isotropic polarizability alpha (Bohr^3): 89.58
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3512
Electronic spatial extent r2 (Bohr^2): 1083.9763
Zero-point vibrational energy (Hartree): 0.206655
Internal energy at 0 K (Hartree): -351.143536
Internal energy at 298.15 K (Hartree): -351.135016
Enthalpy at 298.15 K (Hartree): -351.134072
Free energy at 298.15 K (Hartree): -351.175893
Heat capacity at 298.15 K (cal/mol K): 34.386
Atomization energy at 0 K (kcal/mol): -2208.057333894
Atomization energy at 298.15 K (kcal/mol): -2223.1533179071
Atomization enthalpy at 298.15 K (kcal/mol): -2236.194209945
Atomization free energy at 298.15 K (kcal/mol): -2052.620844558