Molecule SMILES: C1C2C3C4CCCC24N13
Rotational constants A, B, C (GHz): 3.63779, 1.62551, 1.39132
Dipole moment mu (Debye): 1.8633
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 989.1928
Zero-point vibrational energy (Hartree): 0.173731
Internal energy at 0 K (Hartree): -365.905556
Internal energy at 298.15 K (Hartree): -365.898758
Enthalpy at 298.15 K (Hartree): -365.897814
Free energy at 298.15 K (Hartree): -365.936604
Heat capacity at 298.15 K (cal/mol K): 28.466
Atomization energy at 0 K (kcal/mol): -1910.4611906441
Atomization energy at 298.15 K (kcal/mol): -1923.9714594141
Atomization enthalpy at 298.15 K (kcal/mol): -1935.233363437
Atomization free energy at 298.15 K (kcal/mol): -1773.9516277661