Molecule SMILES: CCC12CC3CC1C23C
Rotational constants A, B, C (GHz): 2.48717, 1.41735, 1.18107
Dipole moment mu (Debye): 0.4754
Isotropic polarizability alpha (Bohr^3): 90.03
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1211.0765
Zero-point vibrational energy (Hartree): 0.205904
Internal energy at 0 K (Hartree): -351.121268
Internal energy at 298.15 K (Hartree): -351.112227
Enthalpy at 298.15 K (Hartree): -351.111283
Free energy at 298.15 K (Hartree): -351.154771
Heat capacity at 298.15 K (cal/mol K): 35.211
Atomization energy at 0 K (kcal/mol): -2194.083963482
Atomization energy at 298.15 K (kcal/mol): -2208.8530153061
Atomization enthalpy at 298.15 K (kcal/mol): -2221.893907344
Atomization free energy at 298.15 K (kcal/mol): -2039.36659946