Molecule SMILES: C1C2CC3CCC3CC12
Rotational constants A, B, C (GHz): 2.50289, 1.67019, 1.42198
Dipole moment mu (Debye): 0.3097
Isotropic polarizability alpha (Bohr^3): 87.12
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1061.8971
Zero-point vibrational energy (Hartree): 0.210062
Internal energy at 0 K (Hartree): -351.144877
Internal energy at 298.15 K (Hartree): -351.137336
Enthalpy at 298.15 K (Hartree): -351.136392
Free energy at 298.15 K (Hartree): -351.176422
Heat capacity at 298.15 K (cal/mol K): 31.761
Atomization energy at 0 K (kcal/mol): -2208.8988234631
Atomization energy at 298.15 K (kcal/mol): -2224.6091387871
Atomization enthalpy at 298.15 K (kcal/mol): -2237.650030825
Atomization free energy at 298.15 K (kcal/mol): -2052.9527968191