Molecule SMILES: CC(CNCC=O)C#N
Rotational constants A, B, C (GHz): 5.28565, 0.55695, 0.51881
Dipole moment mu (Debye): 1.9986
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 2016.0053
Zero-point vibrational energy (Hartree): 0.157131
Internal energy at 0 K (Hartree): -419.218564
Internal energy at 298.15 K (Hartree): -419.208109
Enthalpy at 298.15 K (Hartree): -419.207165
Free energy at 298.15 K (Hartree): -419.255606
Heat capacity at 298.15 K (cal/mol K): 35.535
Atomization energy at 0 K (kcal/mol): -1821.5965036091
Atomization energy at 298.15 K (kcal/mol): -1831.922164204
Atomization enthalpy at 298.15 K (kcal/mol): -1842.591072222
Atomization free energy at 298.15 K (kcal/mol): -1694.969579972