Molecule SMILES: N#CC1CC2CNC2=N1
Rotational constants A, B, C (GHz): 4.61746, 1.09979, 0.98844
Dipole moment mu (Debye): 5.78
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1171.3533
Zero-point vibrational energy (Hartree): 0.127103
Internal energy at 0 K (Hartree): -396.919037
Internal energy at 298.15 K (Hartree): -396.91178
Enthalpy at 298.15 K (Hartree): -396.910835
Free energy at 298.15 K (Hartree): -396.950948
Heat capacity at 298.15 K (cal/mol K): 27.883
Atomization energy at 0 K (kcal/mol): -1622.054916699
Atomization energy at 298.15 K (kcal/mol): -1631.7216928441
Atomization enthalpy at 298.15 K (kcal/mol): -1640.610985338
Atomization free energy at 298.15 K (kcal/mol): -1512.212603794