Molecule SMILES: N#CC1CNC=N1
Rotational constants A, B, C (GHz): 6.94635, 2.03095, 1.70321
Dipole moment mu (Debye): 5.5376
Isotropic polarizability alpha (Bohr^3): 55.11
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 692.608
Zero-point vibrational energy (Hartree): 0.092822
Internal energy at 0 K (Hartree): -319.574905
Internal energy at 298.15 K (Hartree): -319.568926
Enthalpy at 298.15 K (Hartree): -319.567982
Free energy at 298.15 K (Hartree): -319.604986
Heat capacity at 298.15 K (cal/mol K): 21.259
Atomization energy at 0 K (kcal/mol): -1214.147711321
Atomization energy at 298.15 K (kcal/mol): -1221.060977974
Atomization enthalpy at 298.15 K (kcal/mol): -1227.580168975
Atomization free energy at 298.15 K (kcal/mol): -1134.782255528