Molecule SMILES: CC1CC11CC2CC2C1
Rotational constants A, B, C (GHz): 2.86844, 1.34793, 1.20391
Dipole moment mu (Debye): 0.0732
Isotropic polarizability alpha (Bohr^3): 88.72
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0942
HOMO-LUMO gap (Hartree): 0.3467
Electronic spatial extent r2 (Bohr^2): 1175.9156
Zero-point vibrational energy (Hartree): 0.207406
Internal energy at 0 K (Hartree): -351.150515
Internal energy at 298.15 K (Hartree): -351.142103
Enthalpy at 298.15 K (Hartree): -351.141159
Free energy at 298.15 K (Hartree): -351.183129
Heat capacity at 298.15 K (cal/mol K): 34.188
Atomization energy at 0 K (kcal/mol): -2212.436719205
Atomization energy at 298.15 K (kcal/mol): -2227.6004741901
Atomization enthalpy at 298.15 K (kcal/mol): -2240.641366228
Atomization free energy at 298.15 K (kcal/mol): -2057.1614996821