Molecule SMILES: CCCCn1cnnc1
Rotational constants A, B, C (GHz): 5.3679, 0.67034, 0.65459
Dipole moment mu (Debye): 6.3538
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1772.8949
Zero-point vibrational energy (Hartree): 0.172089
Internal energy at 0 K (Hartree): -399.351701
Internal energy at 298.15 K (Hartree): -399.342475
Enthalpy at 298.15 K (Hartree): -399.341531
Free energy at 298.15 K (Hartree): -399.388045
Heat capacity at 298.15 K (cal/mol K): 32.429
Atomization energy at 0 K (kcal/mol): -1892.870230847
Atomization energy at 298.15 K (kcal/mol): -1904.855652747
Atomization enthalpy at 298.15 K (kcal/mol): -1916.11755677
Atomization free energy at 298.15 K (kcal/mol): -1759.067741795