Molecule SMILES: N#CCC1=NCC2CN12
Rotational constants A, B, C (GHz): 3.56222, 1.26472, 1.04503
Dipole moment mu (Debye): 3.5429
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1126.1513
Zero-point vibrational energy (Hartree): 0.126036
Internal energy at 0 K (Hartree): -396.928279
Internal energy at 298.15 K (Hartree): -396.920633
Enthalpy at 298.15 K (Hartree): -396.919689
Free energy at 298.15 K (Hartree): -396.961239
Heat capacity at 298.15 K (cal/mol K): 28.286
Atomization energy at 0 K (kcal/mol): -1627.854354877
Atomization energy at 298.15 K (kcal/mol): -1637.277030021
Atomization enthalpy at 298.15 K (kcal/mol): -1646.166950024
Atomization free energy at 298.15 K (kcal/mol): -1518.670298913