Molecule SMILES: CCCCNC(=N)C#N
Rotational constants A, B, C (GHz): 5.14912, 0.54877, 0.50259
Dipole moment mu (Debye): 3.5399
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 2158.0444
Zero-point vibrational energy (Hartree): 0.16999
Internal energy at 0 K (Hartree): -399.353103
Internal energy at 298.15 K (Hartree): -399.342308
Enthalpy at 298.15 K (Hartree): -399.341363
Free energy at 298.15 K (Hartree): -399.390928
Heat capacity at 298.15 K (cal/mol K): 36.945
Atomization energy at 0 K (kcal/mol): -1893.749998465
Atomization energy at 298.15 K (kcal/mol): -1904.7508587441
Atomization enthalpy at 298.15 K (kcal/mol): -1916.012135258
Atomization free energy at 298.15 K (kcal/mol): -1760.876850242