Molecule SMILES: [NH3+]CC(=N)[N-]C(=O)C#N
Rotational constants A, B, C (GHz): 4.16843, 0.87565, 0.73785
Dipole moment mu (Debye): 8.4787
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1447.4602
Zero-point vibrational energy (Hartree): 0.112966
Internal energy at 0 K (Hartree): -450.163361
Internal energy at 298.15 K (Hartree): -450.154076
Enthalpy at 298.15 K (Hartree): -450.153132
Free energy at 298.15 K (Hartree): -450.198464
Heat capacity at 298.15 K (cal/mol K): 32.609
Atomization energy at 0 K (kcal/mol): -1490.090401508
Atomization energy at 298.15 K (kcal/mol): -1497.594781639
Atomization enthalpy at 298.15 K (kcal/mol): -1505.8917056371
Atomization free energy at 298.15 K (kcal/mol): -1388.372447626