Molecule SMILES: CC1C2CC2C2(C)CC12
Rotational constants A, B, C (GHz): 2.60653, 1.56246, 1.23714
Dipole moment mu (Debye): 0.3572
Isotropic polarizability alpha (Bohr^3): 88.22
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1143.0626
Zero-point vibrational energy (Hartree): 0.206939
Internal energy at 0 K (Hartree): -351.145221
Internal energy at 298.15 K (Hartree): -351.136702
Enthalpy at 298.15 K (Hartree): -351.135758
Free energy at 298.15 K (Hartree): -351.177552
Heat capacity at 298.15 K (cal/mol K): 34.953
Atomization energy at 0 K (kcal/mol): -2209.114686559
Atomization energy at 298.15 K (kcal/mol): -2224.2112980811
Atomization enthalpy at 298.15 K (kcal/mol): -2237.252190119
Atomization free energy at 298.15 K (kcal/mol): -2053.6618819891