Molecule SMILES: CC1C2(C)C3CC1(C)C23
Rotational constants A, B, C (GHz): 2.37372, 1.6124, 1.31407
Dipole moment mu (Debye): 0.261
Isotropic polarizability alpha (Bohr^3): 89.56
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1134.807
Zero-point vibrational energy (Hartree): 0.204921
Internal energy at 0 K (Hartree): -351.124309
Internal energy at 298.15 K (Hartree): -351.115168
Enthalpy at 298.15 K (Hartree): -351.114224
Free energy at 298.15 K (Hartree): -351.157193
Heat capacity at 298.15 K (cal/mol K): 36.366
Atomization energy at 0 K (kcal/mol): -2195.992218351
Atomization energy at 298.15 K (kcal/mol): -2210.6985192751
Atomization enthalpy at 298.15 K (kcal/mol): -2223.739411313
Atomization free energy at 298.15 K (kcal/mol): -2040.8864262581