Molecule SMILES: C1CC1C1C2CCCC12
Rotational constants A, B, C (GHz): 3.05435, 1.12056, 1.09269
Dipole moment mu (Debye): 0.2344
Isotropic polarizability alpha (Bohr^3): 89.38
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1283.0085
Zero-point vibrational energy (Hartree): 0.208458
Internal energy at 0 K (Hartree): -351.142042
Internal energy at 298.15 K (Hartree): -351.133631
Enthalpy at 298.15 K (Hartree): -351.132687
Free energy at 298.15 K (Hartree): -351.17568
Heat capacity at 298.15 K (cal/mol K): 33.087
Atomization energy at 0 K (kcal/mol): -2207.119835448
Atomization energy at 298.15 K (kcal/mol): -2222.2842179421
Atomization enthalpy at 298.15 K (kcal/mol): -2235.32510998
Atomization free energy at 298.15 K (kcal/mol): -2052.4871851411