Molecule SMILES: CC1(CC12CCC2)C
Rotational constants A, B, C (GHz): 3.44416, 1.57992, 1.36733
Dipole moment mu (Debye): 0.0893
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1040.7934
Zero-point vibrational energy (Hartree): 0.199493
Internal energy at 0 K (Hartree): -313.056286
Internal energy at 298.15 K (Hartree): -313.047451
Enthalpy at 298.15 K (Hartree): -313.046507
Free energy at 298.15 K (Hartree): -313.08921
Heat capacity at 298.15 K (cal/mol K): 33.936
Atomization energy at 0 K (kcal/mol): -2057.155224592
Atomization energy at 298.15 K (kcal/mol): -2071.1643630171
Atomization enthalpy at 298.15 K (kcal/mol): -2083.612886559
Atomization free energy at 298.15 K (kcal/mol): -1911.201651264