Molecule SMILES: N=C1NC(=NO1)C#N
Rotational constants A, B, C (GHz): 7.21548, 1.39178, 1.16673
Dipole moment mu (Debye): 1.8013
Isotropic polarizability alpha (Bohr^3): 57.47
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.08
HOMO-LUMO gap (Hartree): 0.1768
Electronic spatial extent r2 (Bohr^2): 905.9751
Zero-point vibrational energy (Hartree): 0.06132
Internal energy at 0 K (Hartree): -409.631512
Internal energy at 298.15 K (Hartree): -409.62507
Enthalpy at 298.15 K (Hartree): -409.624126
Free energy at 298.15 K (Hartree): -409.662279
Heat capacity at 298.15 K (cal/mol K): 23.081
Atomization energy at 0 K (kcal/mol): -1060.883658143
Atomization energy at 298.15 K (kcal/mol): -1065.728655132
Atomization enthalpy at 298.15 K (kcal/mol): -1071.061226614
Atomization free energy at 298.15 K (kcal/mol): -992.313867186