Molecule SMILES: N#CC12CNCC1N2
Rotational constants A, B, C (GHz): 4.5886, 1.66485, 1.45702
Dipole moment mu (Debye): 5.3264
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 859.9931
Zero-point vibrational energy (Hartree): 0.122066
Internal energy at 0 K (Hartree): -358.829883
Internal energy at 298.15 K (Hartree): -358.823287
Enthalpy at 298.15 K (Hartree): -358.822342
Free energy at 298.15 K (Hartree): -358.860526
Heat capacity at 298.15 K (cal/mol K): 25.36
Atomization energy at 0 K (kcal/mol): -1469.958030261
Atomization energy at 298.15 K (kcal/mol): -1479.150409602
Atomization enthalpy at 298.15 K (kcal/mol): -1487.4473336
Atomization free energy at 298.15 K (kcal/mol): -1368.447154349