Molecule SMILES: c1nc(n(n1)C=O)C#N
Rotational constants A, B, C (GHz): 2.36589, 1.75834, 1.00868
Dipole moment mu (Debye): 1.0761
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.3115
LUMO energy (Hartree): -0.1072
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1039.4502
Zero-point vibrational energy (Hartree): 0.067271
Internal energy at 0 K (Hartree): -447.762843
Internal energy at 298.15 K (Hartree): -447.755807
Enthalpy at 298.15 K (Hartree): -447.754863
Free energy at 298.15 K (Hartree): -447.794901
Heat capacity at 298.15 K (cal/mol K): 24.412
Atomization energy at 0 K (kcal/mol): -1239.446991674
Atomization energy at 298.15 K (kcal/mol): -1244.80842857
Atomization enthalpy at 298.15 K (kcal/mol): -1250.733368548
Atomization free energy at 298.15 K (kcal/mol): -1162.560196431