Molecule SMILES: N#CC12NC1C1CNC21
Rotational constants A, B, C (GHz): 4.02199, 1.29916, 1.17522
Dipole moment mu (Debye): 4.293
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1048.3623
Zero-point vibrational energy (Hartree): 0.126396
Internal energy at 0 K (Hartree): -396.851761
Internal energy at 298.15 K (Hartree): -396.844665
Enthalpy at 298.15 K (Hartree): -396.84372
Free energy at 298.15 K (Hartree): -396.883244
Heat capacity at 298.15 K (cal/mol K): 28.005
Atomization energy at 0 K (kcal/mol): -1579.838621215
Atomization energy at 298.15 K (kcal/mol): -1589.6064263091
Atomization enthalpy at 298.15 K (kcal/mol): -1598.495718803
Atomization free energy at 298.15 K (kcal/mol): -1469.727734458