Molecule SMILES: C1C2CC3CC2C1CC3
Rotational constants A, B, C (GHz): 2.22926, 2.14594, 1.71307
Dipole moment mu (Debye): 0.1434
Isotropic polarizability alpha (Bohr^3): 86.46
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3454
Electronic spatial extent r2 (Bohr^2): 962.185
Zero-point vibrational energy (Hartree): 0.211706
Internal energy at 0 K (Hartree): -351.18052
Internal energy at 298.15 K (Hartree): -351.173796
Enthalpy at 298.15 K (Hartree): -351.172852
Free energy at 298.15 K (Hartree): -351.211051
Heat capacity at 298.15 K (cal/mol K): 29.825
Atomization energy at 0 K (kcal/mol): -2231.26512675
Atomization energy at 298.15 K (kcal/mol): -2247.4881169271
Atomization enthalpy at 298.15 K (kcal/mol): -2260.529008965
Atomization free energy at 298.15 K (kcal/mol): -2074.6828059801