Molecule SMILES: CC(C)(CNC=O)C#N
Rotational constants A, B, C (GHz): 2.89416, 0.97245, 0.91714
Dipole moment mu (Debye): 5.2515
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1349.8233
Zero-point vibrational energy (Hartree): 0.157718
Internal energy at 0 K (Hartree): -419.255513
Internal energy at 298.15 K (Hartree): -419.245268
Enthalpy at 298.15 K (Hartree): -419.244324
Free energy at 298.15 K (Hartree): -419.29105
Heat capacity at 298.15 K (cal/mol K): 36.425
Atomization energy at 0 K (kcal/mol): -1844.78233365
Atomization energy at 298.15 K (kcal/mol): -1855.2397711351
Atomization enthalpy at 298.15 K (kcal/mol): -1865.9086791531
Atomization free energy at 298.15 K (kcal/mol): -1717.211008968