Molecule SMILES: CC1CC2CC1C1CC21
Rotational constants A, B, C (GHz): 2.75386, 1.64437, 1.44648
Dipole moment mu (Debye): 0.1685
Isotropic polarizability alpha (Bohr^3): 87.34
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3443
Electronic spatial extent r2 (Bohr^2): 1048.2749
Zero-point vibrational energy (Hartree): 0.210277
Internal energy at 0 K (Hartree): -351.164022
Internal energy at 298.15 K (Hartree): -351.156731
Enthalpy at 298.15 K (Hartree): -351.155787
Free energy at 298.15 K (Hartree): -351.195157
Heat capacity at 298.15 K (cal/mol K): 31.62
Atomization energy at 0 K (kcal/mol): -2220.912483268
Atomization energy at 298.15 K (kcal/mol): -2236.7796758421
Atomization enthalpy at 298.15 K (kcal/mol): -2249.82056788
Atomization free energy at 298.15 K (kcal/mol): -2064.7091779341