Molecule SMILES: C1N2C3C4CCCC13C24
Rotational constants A, B, C (GHz): 3.30626, 1.85528, 1.43604
Dipole moment mu (Debye): 2.1582
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 951.9909
Zero-point vibrational energy (Hartree): 0.174605
Internal energy at 0 K (Hartree): -365.927045
Internal energy at 298.15 K (Hartree): -365.920574
Enthalpy at 298.15 K (Hartree): -365.91963
Free energy at 298.15 K (Hartree): -365.957431
Heat capacity at 298.15 K (cal/mol K): 27.949
Atomization energy at 0 K (kcal/mol): -1923.945731545
Atomization energy at 298.15 K (kcal/mol): -1937.661195758
Atomization enthalpy at 298.15 K (kcal/mol): -1948.923099781
Atomization free energy at 298.15 K (kcal/mol): -1787.020757709