Molecule SMILES: CCC1CCC(CC)C1
Rotational constants A, B, C (GHz): 4.54337, 0.72082, 0.65617
Dipole moment mu (Debye): 0.0893
Isotropic polarizability alpha (Bohr^3): 96.45
HOMO energy (Hartree): -0.2938
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.375
Electronic spatial extent r2 (Bohr^2): 1864.5939
Zero-point vibrational energy (Hartree): 0.253066
Internal energy at 0 K (Hartree): -353.589705
Internal energy at 298.15 K (Hartree): -353.579112
Enthalpy at 298.15 K (Hartree): -353.578168
Free energy at 298.15 K (Hartree): -353.626027
Heat capacity at 298.15 K (cal/mol K): 39.592
Atomization energy at 0 K (kcal/mol): -2487.347157087
Atomization energy at 298.15 K (kcal/mol): -2504.6965259191
Atomization enthalpy at 298.15 K (kcal/mol): -2520.109401977
Atomization free energy at 298.15 K (kcal/mol): -2307.6568173921