Molecule SMILES: CCC1CC1(C)CC
Rotational constants A, B, C (GHz): 4.32722, 1.03515, 0.96264
Dipole moment mu (Debye): 0.1225
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3403
Electronic spatial extent r2 (Bohr^2): 1371.0667
Zero-point vibrational energy (Hartree): 0.221932
Internal energy at 0 K (Hartree): -314.274307
Internal energy at 298.15 K (Hartree): -314.264177
Enthalpy at 298.15 K (Hartree): -314.263233
Free energy at 298.15 K (Hartree): -314.308935
Heat capacity at 298.15 K (cal/mol K): 37.612
Atomization energy at 0 K (kcal/mol): -2193.6227443671
Atomization energy at 298.15 K (kcal/mol): -2208.5963641251
Atomization enthalpy at 298.15 K (kcal/mol): -2222.230879677
Atomization free energy at 298.15 K (kcal/mol): -2035.3674846031