Molecule SMILES: C1C2CCC3CC3C12
Rotational constants A, B, C (GHz): 3.12632, 2.35037, 1.69217
Dipole moment mu (Debye): 0.2818
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 847.0506
Zero-point vibrational energy (Hartree): 0.180925
Internal energy at 0 K (Hartree): -311.857118
Internal energy at 298.15 K (Hartree): -311.850577
Enthalpy at 298.15 K (Hartree): -311.849633
Free energy at 298.15 K (Hartree): -311.887277
Heat capacity at 298.15 K (cal/mol K): 27.806
Atomization energy at 0 K (kcal/mol): -1932.518131994
Atomization energy at 298.15 K (kcal/mol): -1946.189670577
Atomization enthalpy at 298.15 K (kcal/mol): -1957.452202109
Atomization free energy at 298.15 K (kcal/mol): -1798.200458053