Molecule SMILES: C1CC1C1CC1C1CC1
Rotational constants A, B, C (GHz): 3.14428, 0.94701, 0.79416
Dipole moment mu (Debye): 0.0497
Isotropic polarizability alpha (Bohr^3): 91.3
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1532.5805
Zero-point vibrational energy (Hartree): 0.206101
Internal energy at 0 K (Hartree): -351.11217
Internal energy at 298.15 K (Hartree): -351.10301
Enthalpy at 298.15 K (Hartree): -351.102066
Free energy at 298.15 K (Hartree): -351.147044
Heat capacity at 298.15 K (cal/mol K): 35.255
Atomization energy at 0 K (kcal/mol): -2188.3748866
Atomization energy at 298.15 K (kcal/mol): -2203.0692648531
Atomization enthalpy at 298.15 K (kcal/mol): -2216.110156891
Atomization free energy at 298.15 K (kcal/mol): -2034.5178374171