Molecule SMILES: C1N2C3CC4CCC13C24
Rotational constants A, B, C (GHz): 3.00583, 2.0725, 1.6658
Dipole moment mu (Debye): 1.9228
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 890.7113
Zero-point vibrational energy (Hartree): 0.175685
Internal energy at 0 K (Hartree): -365.945256
Internal energy at 298.15 K (Hartree): -365.939119
Enthalpy at 298.15 K (Hartree): -365.938175
Free energy at 298.15 K (Hartree): -365.975295
Heat capacity at 298.15 K (cal/mol K): 27.162
Atomization energy at 0 K (kcal/mol): -1935.373297944
Atomization energy at 298.15 K (kcal/mol): -1949.2983501631
Atomization enthalpy at 298.15 K (kcal/mol): -1960.560254186
Atomization free energy at 298.15 K (kcal/mol): -1798.230578485