Molecule SMILES: CC1CC11CC2(C)CC12
Rotational constants A, B, C (GHz): 3.53885, 1.0537, 1.04059
Dipole moment mu (Debye): 0.2667
Isotropic polarizability alpha (Bohr^3): 91.2
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0957
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1330.6706
Zero-point vibrational energy (Hartree): 0.205044
Internal energy at 0 K (Hartree): -351.123015
Internal energy at 298.15 K (Hartree): -351.113828
Enthalpy at 298.15 K (Hartree): -351.112884
Free energy at 298.15 K (Hartree): -351.156377
Heat capacity at 298.15 K (cal/mol K): 36.295
Atomization energy at 0 K (kcal/mol): -2195.1802217051
Atomization energy at 298.15 K (kcal/mol): -2209.8576572151
Atomization enthalpy at 298.15 K (kcal/mol): -2222.898549253
Atomization free energy at 298.15 K (kcal/mol): -2040.3743789141