Molecule SMILES: C(=O)c1nc(on1)C#N
Rotational constants A, B, C (GHz): 7.4239, 0.91399, 0.8138
Dipole moment mu (Debye): 1.1203
Isotropic polarizability alpha (Bohr^3): 62.82
HOMO energy (Hartree): -0.2995
LUMO energy (Hartree): -0.1183
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1244.5703
Zero-point vibrational energy (Hartree): 0.053781
Internal energy at 0 K (Hartree): -467.601404
Internal energy at 298.15 K (Hartree): -467.594259
Enthalpy at 298.15 K (Hartree): -467.593315
Free energy at 298.15 K (Hartree): -467.633736
Heat capacity at 298.15 K (cal/mol K): 24.179
Atomization energy at 0 K (kcal/mol): -1150.4135047181
Atomization energy at 298.15 K (kcal/mol): -1154.817990389
Atomization enthalpy at 298.15 K (kcal/mol): -1160.1499343621
Atomization free energy at 298.15 K (kcal/mol): -1080.436211074