Molecule SMILES: CCC(=O)NC(C)C#N
Rotational constants A, B, C (GHz): 3.39774, 0.78486, 0.72886
Dipole moment mu (Debye): 3.8762
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1630.3618
Zero-point vibrational energy (Hartree): 0.157394
Internal energy at 0 K (Hartree): -419.263789
Internal energy at 298.15 K (Hartree): -419.253209
Enthalpy at 298.15 K (Hartree): -419.252265
Free energy at 298.15 K (Hartree): -419.301234
Heat capacity at 298.15 K (cal/mol K): 36.428
Atomization energy at 0 K (kcal/mol): -1849.975598134
Atomization energy at 298.15 K (kcal/mol): -1860.222820104
Atomization enthalpy at 298.15 K (kcal/mol): -1870.891728122
Atomization free energy at 298.15 K (kcal/mol): -1723.6015606241