Molecule SMILES: CCC12C3CC1CCC23
Rotational constants A, B, C (GHz): 2.53938, 1.48656, 1.32985
Dipole moment mu (Debye): 0.3319
Isotropic polarizability alpha (Bohr^3): 88.23
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1134.4036
Zero-point vibrational energy (Hartree): 0.208157
Internal energy at 0 K (Hartree): -351.149829
Internal energy at 298.15 K (Hartree): -351.141574
Enthalpy at 298.15 K (Hartree): -351.14063
Free energy at 298.15 K (Hartree): -351.182552
Heat capacity at 298.15 K (cal/mol K): 33.161
Atomization energy at 0 K (kcal/mol): -2212.0062480311
Atomization energy at 298.15 K (kcal/mol): -2227.2685219291
Atomization enthalpy at 298.15 K (kcal/mol): -2240.309413967
Atomization free energy at 298.15 K (kcal/mol): -2056.799426989