Molecule SMILES: C1CC11CC2C3CC1C23
Rotational constants A, B, C (GHz): 3.44315, 1.52778, 1.37607
Dipole moment mu (Debye): 0.256
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 1027.9638
Zero-point vibrational energy (Hartree): 0.185449
Internal energy at 0 K (Hartree): -349.923018
Internal energy at 298.15 K (Hartree): -349.915979
Enthalpy at 298.15 K (Hartree): -349.915035
Free energy at 298.15 K (Hartree): -349.954138
Heat capacity at 298.15 K (cal/mol K): 30.057
Atomization energy at 0 K (kcal/mol): -2070.0229241461
Atomization energy at 298.15 K (kcal/mol): -2084.2711435001
Atomization enthalpy at 298.15 K (kcal/mol): -2096.126043528
Atomization free energy at 298.15 K (kcal/mol): -1927.1811679491