Molecule SMILES: CC1C2CC(C)C(C)C12
Rotational constants A, B, C (GHz): 2.06735, 1.50988, 1.31398
Dipole moment mu (Debye): 0.2161
Isotropic polarizability alpha (Bohr^3): 91.11
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1194.2274
Zero-point vibrational energy (Hartree): 0.230378
Internal energy at 0 K (Hartree): -352.359314
Internal energy at 298.15 K (Hartree): -352.349858
Enthalpy at 298.15 K (Hartree): -352.348913
Free energy at 298.15 K (Hartree): -352.393239
Heat capacity at 298.15 K (cal/mol K): 37.48
Atomization energy at 0 K (kcal/mol): -2343.117350982
Atomization energy at 298.15 K (kcal/mol): -2359.4030920591
Atomization enthalpy at 298.15 K (kcal/mol): -2373.629348598
Atomization free energy at 298.15 K (kcal/mol): -2175.2938339861