Molecule SMILES: CNC1=NC(CO1)C#N
Rotational constants A, B, C (GHz): 4.05486, 0.9833, 0.91026
Dipole moment mu (Debye): 5.0372
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1298.8726
Zero-point vibrational energy (Hartree): 0.125555
Internal energy at 0 K (Hartree): -434.09506
Internal energy at 298.15 K (Hartree): -434.086236
Enthalpy at 298.15 K (Hartree): -434.085292
Free energy at 298.15 K (Hartree): -434.129739
Heat capacity at 298.15 K (cal/mol K): 30.436
Atomization energy at 0 K (kcal/mol): -1595.835080643
Atomization energy at 298.15 K (kcal/mol): -1604.517922676
Atomization enthalpy at 298.15 K (kcal/mol): -1613.407842679
Atomization free energy at 298.15 K (kcal/mol): -1487.473688978