Molecule SMILES: NC1=NC(CC#N)CN1
Rotational constants A, B, C (GHz): 3.32354, 1.04719, 0.8518
Dipole moment mu (Debye): 6.5921
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1319.2491
Zero-point vibrational energy (Hartree): 0.138751
Internal energy at 0 K (Hartree): -414.224669
Internal energy at 298.15 K (Hartree): -414.216198
Enthalpy at 298.15 K (Hartree): -414.215254
Free energy at 298.15 K (Hartree): -414.258421
Heat capacity at 298.15 K (cal/mol K): 31.347
Atomization energy at 0 K (kcal/mol): -1664.894956129
Atomization energy at 298.15 K (kcal/mol): -1674.6878615831
Atomization enthalpy at 298.15 K (kcal/mol): -1684.170777591
Atomization free energy at 298.15 K (kcal/mol): -1549.214299488