Molecule SMILES: CC(=O)C(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.18893, 1.36103, 1.08915
Dipole moment mu (Debye): 1.0645
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1172.0195
Zero-point vibrational energy (Hartree): 0.134288
Internal energy at 0 K (Hartree): -418.00689
Internal energy at 298.15 K (Hartree): -417.997416
Enthalpy at 298.15 K (Hartree): -417.996471
Free energy at 298.15 K (Hartree): -418.042645
Heat capacity at 298.15 K (cal/mol K): 32.913
Atomization energy at 0 K (kcal/mol): -1689.111783457
Atomization energy at 298.15 K (kcal/mol): -1698.2759248931
Atomization enthalpy at 298.15 K (kcal/mol): -1707.758213392
Atomization free energy at 298.15 K (kcal/mol): -1575.0482175091