Molecule SMILES: CC1C2CCC(C)(C)C12
Rotational constants A, B, C (GHz): 2.29601, 1.49175, 1.27522
Dipole moment mu (Debye): 0.1092
Isotropic polarizability alpha (Bohr^3): 91.56
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 1190.4871
Zero-point vibrational energy (Hartree): 0.229677
Internal energy at 0 K (Hartree): -352.367434
Internal energy at 298.15 K (Hartree): -352.357933
Enthalpy at 298.15 K (Hartree): -352.356989
Free energy at 298.15 K (Hartree): -352.40073
Heat capacity at 298.15 K (cal/mol K): 38.011
Atomization energy at 0 K (kcal/mol): -2348.212724062
Atomization energy at 298.15 K (kcal/mol): -2364.4702272341
Atomization enthalpy at 298.15 K (kcal/mol): -2378.697111282
Atomization free energy at 298.15 K (kcal/mol): -2179.9945039051