Molecule SMILES: CC1CC1(C)C1CC1
Rotational constants A, B, C (GHz): 3.66654, 1.41496, 1.23277
Dipole moment mu (Debye): 0.1635
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.339
Electronic spatial extent r2 (Bohr^2): 1108.0551
Zero-point vibrational energy (Hartree): 0.199471
Internal energy at 0 K (Hartree): -313.050903
Internal energy at 298.15 K (Hartree): -313.041921
Enthalpy at 298.15 K (Hartree): -313.040976
Free energy at 298.15 K (Hartree): -313.08406
Heat capacity at 298.15 K (cal/mol K): 34.474
Atomization energy at 0 K (kcal/mol): -2053.777343645
Atomization energy at 298.15 K (kcal/mol): -2067.6942382471
Atomization enthalpy at 298.15 K (kcal/mol): -2080.14213428
Atomization free energy at 298.15 K (kcal/mol): -1907.9699799141