Molecule SMILES: C(C#N)C(=O)C(=N)N
Rotational constants A, B, C (GHz): 5.25806, 1.19049, 0.97733
Dipole moment mu (Debye): 3.3133
Isotropic polarizability alpha (Bohr^3): 60.65
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0837
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1093.9697
Zero-point vibrational energy (Hartree): 0.094465
Internal energy at 0 K (Hartree): -394.812301
Internal energy at 298.15 K (Hartree): -394.803926
Enthalpy at 298.15 K (Hartree): -394.802982
Free energy at 298.15 K (Hartree): -394.84588
Heat capacity at 298.15 K (cal/mol K): 29.104
Atomization energy at 0 K (kcal/mol): -1322.591934174
Atomization energy at 298.15 K (kcal/mol): -1328.890242007
Atomization enthalpy at 298.15 K (kcal/mol): -1336.001801504
Atomization free energy at 298.15 K (kcal/mol): -1236.038362786