Molecule SMILES: CC(=NO)CC(=O)C#N
Rotational constants A, B, C (GHz): 4.25909, 0.7775, 0.73239
Dipole moment mu (Debye): 3.2992
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0914
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 1498.9778
Zero-point vibrational energy (Hartree): 0.108848
Internal energy at 0 K (Hartree): -453.924711
Internal energy at 298.15 K (Hartree): -453.914842
Enthalpy at 298.15 K (Hartree): -453.913898
Free energy at 298.15 K (Hartree): -453.961131
Heat capacity at 298.15 K (cal/mol K): 33.372
Atomization energy at 0 K (kcal/mol): -1501.2104884971
Atomization energy at 298.15 K (kcal/mol): -1508.349030881
Atomization enthalpy at 298.15 K (kcal/mol): -1516.6459548791
Atomization free energy at 298.15 K (kcal/mol): -1400.6791541341