Molecule SMILES: OC(C#N)C1=CC=NO1
Rotational constants A, B, C (GHz): 3.36198, 1.14525, 1.06732
Dipole moment mu (Debye): 4.0505
Isotropic polarizability alpha (Bohr^3): 64.54
HOMO energy (Hartree): -0.2856
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1120.5203
Zero-point vibrational energy (Hartree): 0.089392
Internal energy at 0 K (Hartree): -452.734193
Internal energy at 298.15 K (Hartree): -452.72639
Enthalpy at 298.15 K (Hartree): -452.725445
Free energy at 298.15 K (Hartree): -452.767616
Heat capacity at 298.15 K (cal/mol K): 27.503
Atomization energy at 0 K (kcal/mol): -1382.0013487491
Atomization energy at 298.15 K (kcal/mol): -1388.6592192391
Atomization enthalpy at 298.15 K (kcal/mol): -1395.769523718
Atomization free energy at 298.15 K (kcal/mol): -1292.960331685