Molecule SMILES: N#CC1NC2CNC12
Rotational constants A, B, C (GHz): 4.27259, 1.71928, 1.47453
Dipole moment mu (Debye): 5.8236
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 857.0698
Zero-point vibrational energy (Hartree): 0.121026
Internal energy at 0 K (Hartree): -358.791606
Internal energy at 298.15 K (Hartree): -358.784859
Enthalpy at 298.15 K (Hartree): -358.783914
Free energy at 298.15 K (Hartree): -358.822652
Heat capacity at 298.15 K (cal/mol K): 25.636
Atomization energy at 0 K (kcal/mol): -1445.938868268
Atomization energy at 298.15 K (kcal/mol): -1455.03649375
Atomization enthalpy at 298.15 K (kcal/mol): -1463.333417748
Atomization free energy at 298.15 K (kcal/mol): -1344.680878483