Molecule SMILES: CC1C2CC2C2CC1C2
Rotational constants A, B, C (GHz): 2.29315, 1.9465, 1.41395
Dipole moment mu (Debye): 0.1917
Isotropic polarizability alpha (Bohr^3): 87.6
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3343
Electronic spatial extent r2 (Bohr^2): 1044.1908
Zero-point vibrational energy (Hartree): 0.209312
Internal energy at 0 K (Hartree): -351.144567
Internal energy at 298.15 K (Hartree): -351.13701
Enthalpy at 298.15 K (Hartree): -351.136066
Free energy at 298.15 K (Hartree): -351.17591
Heat capacity at 298.15 K (cal/mol K): 32.332
Atomization energy at 0 K (kcal/mol): -2208.704295673
Atomization energy at 298.15 K (kcal/mol): -2224.4045708531
Atomization enthalpy at 298.15 K (kcal/mol): -2237.445462891
Atomization free energy at 298.15 K (kcal/mol): -2052.631512211