Molecule SMILES: CC1CC(C)C2CC12
Rotational constants A, B, C (GHz): 3.359, 1.721, 1.35827
Dipole moment mu (Debye): 0.2757
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3465
Electronic spatial extent r2 (Bohr^2): 1020.5581
Zero-point vibrational energy (Hartree): 0.201802
Internal energy at 0 K (Hartree): -313.08404
Internal energy at 298.15 K (Hartree): -313.075981
Enthalpy at 298.15 K (Hartree): -313.075037
Free energy at 298.15 K (Hartree): -313.11587
Heat capacity at 298.15 K (cal/mol K): 32.155
Atomization energy at 0 K (kcal/mol): -2074.571109378
Atomization energy at 298.15 K (kcal/mol): -2089.0671947871
Atomization enthalpy at 298.15 K (kcal/mol): -2101.515718329
Atomization free energy at 298.15 K (kcal/mol): -1927.931041204