Molecule SMILES: N=C1C=NOC(=C1)C#N
Rotational constants A, B, C (GHz): 3.68793, 1.25006, 0.93361
Dipole moment mu (Debye): 3.359
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0911
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 1131.4936
Zero-point vibrational energy (Hartree): 0.078371
Internal energy at 0 K (Hartree): -431.644112
Internal energy at 298.15 K (Hartree): -431.637017
Enthalpy at 298.15 K (Hartree): -431.636073
Free energy at 298.15 K (Hartree): -431.676032
Heat capacity at 298.15 K (cal/mol K): 25.985
Atomization energy at 0 K (kcal/mol): -1313.546391939
Atomization energy at 298.15 K (kcal/mol): -1319.759986057
Atomization enthalpy at 298.15 K (kcal/mol): -1326.27792204
Atomization free energy at 298.15 K (kcal/mol): -1230.195626487