Molecule SMILES: CC(=O)C(OC=N)C#N
Rotational constants A, B, C (GHz): 2.24002, 1.15306, 0.89602
Dipole moment mu (Debye): 1.9718
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2803
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1303.4086
Zero-point vibrational energy (Hartree): 0.108896
Internal energy at 0 K (Hartree): -453.956817
Internal energy at 298.15 K (Hartree): -453.946863
Enthalpy at 298.15 K (Hartree): -453.945919
Free energy at 298.15 K (Hartree): -453.993911
Heat capacity at 298.15 K (cal/mol K): 32.679
Atomization energy at 0 K (kcal/mol): -1521.3572924511
Atomization energy at 298.15 K (kcal/mol): -1528.44249657
Atomization enthalpy at 298.15 K (kcal/mol): -1536.739420568
Atomization free energy at 298.15 K (kcal/mol): -1421.2488991541