Molecule SMILES: CC1C2CC(C3CC3)C12
Rotational constants A, B, C (GHz): 3.00823, 1.10697, 1.00748
Dipole moment mu (Debye): 0.1806
Isotropic polarizability alpha (Bohr^3): 89.93
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 1329.6056
Zero-point vibrational energy (Hartree): 0.206696
Internal energy at 0 K (Hartree): -351.111258
Internal energy at 298.15 K (Hartree): -351.102461
Enthalpy at 298.15 K (Hartree): -351.101517
Free energy at 298.15 K (Hartree): -351.14482
Heat capacity at 298.15 K (cal/mol K): 34.669
Atomization energy at 0 K (kcal/mol): -2187.8025983921
Atomization energy at 298.15 K (kcal/mol): -2202.7247624121
Atomization enthalpy at 298.15 K (kcal/mol): -2215.76565445
Atomization free energy at 298.15 K (kcal/mol): -2033.122257401