Molecule SMILES: N#CC1CNCCN1
Rotational constants A, B, C (GHz): 4.43702, 1.4537, 1.1718
Dipole moment mu (Debye): 4.1744
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1002.2105
Zero-point vibrational energy (Hartree): 0.145777
Internal energy at 0 K (Hartree): -360.044706
Internal energy at 298.15 K (Hartree): -360.037451
Enthalpy at 298.15 K (Hartree): -360.036507
Free energy at 298.15 K (Hartree): -360.076168
Heat capacity at 298.15 K (cal/mol K): 27.732
Atomization energy at 0 K (kcal/mol): -1604.418776254
Atomization energy at 298.15 K (kcal/mol): -1614.974732652
Atomization enthalpy at 298.15 K (kcal/mol): -1624.458276169
Atomization free energy at 298.15 K (kcal/mol): -1490.050868441