Molecule SMILES: CC1CC2(C)CC12
Rotational constants A, B, C (GHz): 5.56538, 2.00293, 1.76351
Dipole moment mu (Debye): 0.3049
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0919
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 806.6267
Zero-point vibrational energy (Hartree): 0.171642
Internal energy at 0 K (Hartree): -273.765901
Internal energy at 298.15 K (Hartree): -273.758554
Enthalpy at 298.15 K (Hartree): -273.75761
Free energy at 298.15 K (Hartree): -273.7966
Heat capacity at 298.15 K (cal/mol K): 28.533
Atomization energy at 0 K (kcal/mol): -1779.126694489
Atomization energy at 298.15 K (kcal/mol): -1791.403280565
Atomization enthalpy at 298.15 K (kcal/mol): -1802.073443601
Atomization free energy at 298.15 K (kcal/mol): -1654.274993813