Molecule SMILES: CCCCn1cccn1
Rotational constants A, B, C (GHz): 5.19998, 0.69374, 0.6677
Dipole moment mu (Debye): 2.2428
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1768.645
Zero-point vibrational energy (Hartree): 0.184217
Internal energy at 0 K (Hartree): -383.301761
Internal energy at 298.15 K (Hartree): -383.292556
Enthalpy at 298.15 K (Hartree): -383.291612
Free energy at 298.15 K (Hartree): -383.337185
Heat capacity at 298.15 K (cal/mol K): 33.297
Atomization energy at 0 K (kcal/mol): -2010.136602731
Atomization energy at 298.15 K (kcal/mol): -2023.0243825731
Atomization enthalpy at 298.15 K (kcal/mol): -2034.879282601
Atomization free energy at 298.15 K (kcal/mol): -1869.379431432