Molecule SMILES: N#CC12NC1CN1CC21
Rotational constants A, B, C (GHz): 3.39927, 1.43366, 1.25146
Dipole moment mu (Debye): 2.8743
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1009.3584
Zero-point vibrational energy (Hartree): 0.126878
Internal energy at 0 K (Hartree): -396.889033
Internal energy at 298.15 K (Hartree): -396.882075
Enthalpy at 298.15 K (Hartree): -396.881131
Free energy at 298.15 K (Hartree): -396.920309
Heat capacity at 298.15 K (cal/mol K): 27.615
Atomization energy at 0 K (kcal/mol): -1603.227136663
Atomization energy at 298.15 K (kcal/mol): -1613.081537999
Atomization enthalpy at 298.15 K (kcal/mol): -1621.971458002
Atomization free energy at 298.15 K (kcal/mol): -1492.986355543