Molecule SMILES: N#CC1=NCC2CN12
Rotational constants A, B, C (GHz): 4.85858, 1.74989, 1.39901
Dipole moment mu (Debye): 5.224
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 840.4245
Zero-point vibrational energy (Hartree): 0.097596
Internal energy at 0 K (Hartree): -357.630914
Internal energy at 298.15 K (Hartree): -357.624663
Enthalpy at 298.15 K (Hartree): -357.623718
Free energy at 298.15 K (Hartree): -357.661356
Heat capacity at 298.15 K (cal/mol K): 23.364
Atomization energy at 0 K (kcal/mol): -1345.445811954
Atomization energy at 298.15 K (kcal/mol): -1353.077576412
Atomization enthalpy at 298.15 K (kcal/mol): -1360.1885084
Atomization free energy at 298.15 K (kcal/mol): -1257.179768505