Molecule SMILES: CCCCn1cncn1
Rotational constants A, B, C (GHz): 5.4658, 0.6908, 0.6627
Dipole moment mu (Debye): 3.4062
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1748.5902
Zero-point vibrational energy (Hartree): 0.17296
Internal energy at 0 K (Hartree): -399.364138
Internal energy at 298.15 K (Hartree): -399.355099
Enthalpy at 298.15 K (Hartree): -399.354155
Free energy at 298.15 K (Hartree): -399.399438
Heat capacity at 298.15 K (cal/mol K): 32.001
Atomization energy at 0 K (kcal/mol): -1900.6745602801
Atomization energy at 298.15 K (kcal/mol): -1912.7773263631
Atomization enthalpy at 298.15 K (kcal/mol): -1924.039230386
Atomization free energy at 298.15 K (kcal/mol): -1766.216951832