Molecule SMILES: N#CC12CNCCC1N2
Rotational constants A, B, C (GHz): 3.15045, 1.32897, 1.10152
Dipole moment mu (Debye): 4.9903
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1119.6203
Zero-point vibrational energy (Hartree): 0.151295
Internal energy at 0 K (Hartree): -398.116939
Internal energy at 298.15 K (Hartree): -398.109251
Enthalpy at 298.15 K (Hartree): -398.108307
Free energy at 298.15 K (Hartree): -398.14904
Heat capacity at 298.15 K (cal/mol K): 30.043
Atomization energy at 0 K (kcal/mol): -1745.897582903
Atomization energy at 298.15 K (kcal/mol): -1757.071008157
Atomization enthalpy at 298.15 K (kcal/mol): -1767.14692017
Atomization free energy at 298.15 K (kcal/mol): -1622.803534936