Molecule SMILES: c1cn(cc1C#N)C=O
Rotational constants A, B, C (GHz): 6.6415, 0.89756, 0.7907
Dipole moment mu (Debye): 2.7132
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0693
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1310.689
Zero-point vibrational energy (Hartree): 0.090836
Internal energy at 0 K (Hartree): -415.680565
Internal energy at 298.15 K (Hartree): -415.673226
Enthalpy at 298.15 K (Hartree): -415.672281
Free energy at 298.15 K (Hartree): -415.712747
Heat capacity at 298.15 K (cal/mol K): 26.659
Atomization energy at 0 K (kcal/mol): -1485.02514886
Atomization energy at 298.15 K (kcal/mol): -1491.974811035
Atomization enthalpy at 298.15 K (kcal/mol): -1499.085115514
Atomization free energy at 298.15 K (kcal/mol): -1395.461416799