Molecule SMILES: C(=O)c1nc(no1)C#N
Rotational constants A, B, C (GHz): 7.3581, 0.92347, 0.8205
Dipole moment mu (Debye): 2.3602
Isotropic polarizability alpha (Bohr^3): 62.69
HOMO energy (Hartree): -0.3132
LUMO energy (Hartree): -0.1277
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1235.9602
Zero-point vibrational energy (Hartree): 0.053933
Internal energy at 0 K (Hartree): -467.60435
Internal energy at 298.15 K (Hartree): -467.597251
Enthalpy at 298.15 K (Hartree): -467.596307
Free energy at 298.15 K (Hartree): -467.636594
Heat capacity at 298.15 K (cal/mol K): 24.102
Atomization energy at 0 K (kcal/mol): -1152.262146232
Atomization energy at 298.15 K (kcal/mol): -1156.695497317
Atomization enthalpy at 298.15 K (kcal/mol): -1162.02744129
Atomization free energy at 298.15 K (kcal/mol): -1082.229631796