Molecule SMILES: CC1CC2(C)C(C)CC12
Rotational constants A, B, C (GHz): 2.23886, 1.39279, 1.15158
Dipole moment mu (Debye): 0.1491
Isotropic polarizability alpha (Bohr^3): 92.58
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 1270.3264
Zero-point vibrational energy (Hartree): 0.228454
Internal energy at 0 K (Hartree): -352.346717
Internal energy at 298.15 K (Hartree): -352.336978
Enthalpy at 298.15 K (Hartree): -352.336034
Free energy at 298.15 K (Hartree): -352.38057
Heat capacity at 298.15 K (cal/mol K): 38.336
Atomization energy at 0 K (kcal/mol): -2335.2126201091
Atomization energy at 298.15 K (kcal/mol): -2351.3207761391
Atomization enthalpy at 298.15 K (kcal/mol): -2365.547660187
Atomization free energy at 298.15 K (kcal/mol): -2167.343922465