Molecule SMILES: N#CCCNCC1CN1
Rotational constants A, B, C (GHz): 8.39316, 0.4841, 0.47568
Dipole moment mu (Debye): 3.2433
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 2232.6681
Zero-point vibrational energy (Hartree): 0.171565
Internal energy at 0 K (Hartree): -399.301842
Internal energy at 298.15 K (Hartree): -399.292037
Enthalpy at 298.15 K (Hartree): -399.291092
Free energy at 298.15 K (Hartree): -399.338102
Heat capacity at 298.15 K (cal/mol K): 34.315
Atomization energy at 0 K (kcal/mol): -1861.583259616
Atomization energy at 298.15 K (kcal/mol): -1873.205353805
Atomization enthalpy at 298.15 K (kcal/mol): -1884.466630319
Atomization free energy at 298.15 K (kcal/mol): -1727.728059808