Molecule SMILES: N#CC1CN=CNC=N1
Rotational constants A, B, C (GHz): 2.34753, 1.69278, 1.44676
Dipole moment mu (Debye): 4.8617
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 959.2671
Zero-point vibrational energy (Hartree): 0.115769
Internal energy at 0 K (Hartree): -413.006477
Internal energy at 298.15 K (Hartree): -412.998912
Enthalpy at 298.15 K (Hartree): -412.997967
Free energy at 298.15 K (Hartree): -413.038885
Heat capacity at 298.15 K (cal/mol K): 27.911
Atomization energy at 0 K (kcal/mol): -1528.320132315
Atomization energy at 298.15 K (kcal/mol): -1536.904455435
Atomization enthalpy at 298.15 K (kcal/mol): -1545.200751924
Atomization free energy at 298.15 K (kcal/mol): -1425.16706535