Molecule SMILES: CCCC12C3C4C(C13)N24
Rotational constants A, B, C (GHz): 4.66068, 0.99132, 0.95869
Dipole moment mu (Debye): 1.6686
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1327.8962
Zero-point vibrational energy (Hartree): 0.170304
Internal energy at 0 K (Hartree): -365.895848
Internal energy at 298.15 K (Hartree): -365.887618
Enthalpy at 298.15 K (Hartree): -365.886674
Free energy at 298.15 K (Hartree): -365.929185
Heat capacity at 298.15 K (cal/mol K): 31.626
Atomization energy at 0 K (kcal/mol): -1904.3693332721
Atomization energy at 298.15 K (kcal/mol): -1916.9810091541
Atomization enthalpy at 298.15 K (kcal/mol): -1928.242913177
Atomization free energy at 298.15 K (kcal/mol): -1769.2961384951