Molecule SMILES: CNC(C)(CC#N)C=O
Rotational constants A, B, C (GHz): 2.5643, 1.15012, 0.98033
Dipole moment mu (Debye): 5.3185
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1276.3738
Zero-point vibrational energy (Hartree): 0.156216
Internal energy at 0 K (Hartree): -419.217698
Internal energy at 298.15 K (Hartree): -419.207174
Enthalpy at 298.15 K (Hartree): -419.20623
Free energy at 298.15 K (Hartree): -419.25385
Heat capacity at 298.15 K (cal/mol K): 36.831
Atomization energy at 0 K (kcal/mol): -1821.053080815
Atomization energy at 298.15 K (kcal/mol): -1831.3354432891
Atomization enthalpy at 298.15 K (kcal/mol): -1842.004351307
Atomization free energy at 298.15 K (kcal/mol): -1693.867674168