Molecule SMILES: CC1CC2CC12C1CC1
Rotational constants A, B, C (GHz): 2.77855, 1.28194, 1.05306
Dipole moment mu (Debye): 0.3447
Isotropic polarizability alpha (Bohr^3): 89.69
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1265.6435
Zero-point vibrational energy (Hartree): 0.206249
Internal energy at 0 K (Hartree): -351.118573
Internal energy at 298.15 K (Hartree): -351.109655
Enthalpy at 298.15 K (Hartree): -351.108711
Free energy at 298.15 K (Hartree): -351.152345
Heat capacity at 298.15 K (cal/mol K): 35.098
Atomization energy at 0 K (kcal/mol): -2192.3928267271
Atomization energy at 298.15 K (kcal/mol): -2207.2390621581
Atomization enthalpy at 298.15 K (kcal/mol): -2220.279954196
Atomization free energy at 298.15 K (kcal/mol): -2037.8442626261