Molecule SMILES: c1nncn1CC#N
Rotational constants A, B, C (GHz): 5.86534, 1.30041, 1.24415
Dipole moment mu (Debye): 5.0385
Isotropic polarizability alpha (Bohr^3): 59.12
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 933.4766
Zero-point vibrational energy (Hartree): 0.085774
Internal energy at 0 K (Hartree): -373.713727
Internal energy at 298.15 K (Hartree): -373.707049
Enthalpy at 298.15 K (Hartree): -373.706105
Free energy at 298.15 K (Hartree): -373.74609
Heat capacity at 298.15 K (cal/mol K): 22.935
Atomization energy at 0 K (kcal/mol): -1248.807543427
Atomization energy at 298.15 K (kcal/mol): -1255.282181289
Atomization enthalpy at 298.15 K (kcal/mol): -1261.800744781
Atomization free energy at 298.15 K (kcal/mol): -1168.124318734