Molecule SMILES: c1nc(=O)c(no1)C#N
Rotational constants A, B, C (GHz): 3.17755, 1.58503, 1.05752
Dipole moment mu (Debye): 4.7993
Isotropic polarizability alpha (Bohr^3): 61.77
HOMO energy (Hartree): -0.2947
LUMO energy (Hartree): -0.123
HOMO-LUMO gap (Hartree): 0.1717
Electronic spatial extent r2 (Bohr^2): 987.2853
Zero-point vibrational energy (Hartree): 0.054237
Internal energy at 0 K (Hartree): -467.592559
Internal energy at 298.15 K (Hartree): -467.58568
Enthalpy at 298.15 K (Hartree): -467.584736
Free energy at 298.15 K (Hartree): -467.624599
Heat capacity at 298.15 K (cal/mol K): 24.17
Atomization energy at 0 K (kcal/mol): -1144.863187613
Atomization energy at 298.15 K (kcal/mol): -1149.434590678
Atomization enthalpy at 298.15 K (kcal/mol): -1154.766534651
Atomization free energy at 298.15 K (kcal/mol): -1074.702661341