Molecule SMILES: N#CCCC1NC1C#N
Rotational constants A, B, C (GHz): 3.3205, 0.78917, 0.67669
Dipole moment mu (Debye): 6.9974
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2942
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1573.5009
Zero-point vibrational energy (Hartree): 0.124715
Internal energy at 0 K (Hartree): -396.929656
Internal energy at 298.15 K (Hartree): -396.920777
Enthalpy at 298.15 K (Hartree): -396.919833
Free energy at 298.15 K (Hartree): -396.964522
Heat capacity at 298.15 K (cal/mol K): 31.083
Atomization energy at 0 K (kcal/mol): -1628.71843477
Atomization energy at 298.15 K (kcal/mol): -1637.367391317
Atomization enthalpy at 298.15 K (kcal/mol): -1646.25731132
Atomization free energy at 298.15 K (kcal/mol): -1520.73041096