Molecule SMILES: CC1C2CC1C2C1CC1
Rotational constants A, B, C (GHz): 3.28472, 1.14861, 0.99239
Dipole moment mu (Debye): 0.1968
Isotropic polarizability alpha (Bohr^3): 90.02
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0951
HOMO-LUMO gap (Hartree): 0.3632
Electronic spatial extent r2 (Bohr^2): 1314.6135
Zero-point vibrational energy (Hartree): 0.207022
Internal energy at 0 K (Hartree): -351.086942
Internal energy at 298.15 K (Hartree): -351.078427
Enthalpy at 298.15 K (Hartree): -351.077482
Free energy at 298.15 K (Hartree): -351.120391
Heat capacity at 298.15 K (cal/mol K): 33.881
Atomization energy at 0 K (kcal/mol): -2172.5440895481
Atomization energy at 298.15 K (kcal/mol): -2187.6432111061
Atomization enthalpy at 298.15 K (kcal/mol): -2200.683475635
Atomization free energy at 298.15 K (kcal/mol): -2017.79284004