Molecule SMILES: CCC(=O)C(NC)C#N
Rotational constants A, B, C (GHz): 1.93856, 1.24309, 0.85381
Dipole moment mu (Debye): 3.8388
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1413.0071
Zero-point vibrational energy (Hartree): 0.156877
Internal energy at 0 K (Hartree): -419.226914
Internal energy at 298.15 K (Hartree): -419.216293
Enthalpy at 298.15 K (Hartree): -419.215348
Free energy at 298.15 K (Hartree): -419.263693
Heat capacity at 298.15 K (cal/mol K): 36.398
Atomization energy at 0 K (kcal/mol): -1826.8362037591
Atomization energy at 298.15 K (kcal/mol): -1837.05769786
Atomization enthalpy at 298.15 K (kcal/mol): -1847.725978369
Atomization free energy at 298.15 K (kcal/mol): -1700.044245255