Molecule SMILES: CC(CC#N)C(C)=NO
Rotational constants A, B, C (GHz): 3.31123, 0.84679, 0.72684
Dipole moment mu (Debye): 4.0852
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1542.6281
Zero-point vibrational energy (Hartree): 0.156463
Internal energy at 0 K (Hartree): -419.194565
Internal energy at 298.15 K (Hartree): -419.184064
Enthalpy at 298.15 K (Hartree): -419.18312
Free energy at 298.15 K (Hartree): -419.230799
Heat capacity at 298.15 K (cal/mol K): 37.004
Atomization energy at 0 K (kcal/mol): -1806.5369151181
Atomization energy at 298.15 K (kcal/mol): -1816.833710299
Atomization enthalpy at 298.15 K (kcal/mol): -1827.502618317
Atomization free energy at 298.15 K (kcal/mol): -1679.402964209