Molecule SMILES: CC(=O)CNCCC#N
Rotational constants A, B, C (GHz): 4.21016, 0.6033, 0.58212
Dipole moment mu (Debye): 5.1764
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1912.1901
Zero-point vibrational energy (Hartree): 0.157282
Internal energy at 0 K (Hartree): -419.233937
Internal energy at 298.15 K (Hartree): -419.223466
Enthalpy at 298.15 K (Hartree): -419.222521
Free energy at 298.15 K (Hartree): -419.271285
Heat capacity at 298.15 K (cal/mol K): 35.593
Atomization energy at 0 K (kcal/mol): -1831.2431994661
Atomization energy at 298.15 K (kcal/mol): -1841.558819917
Atomization enthalpy at 298.15 K (kcal/mol): -1852.227100426
Atomization free energy at 298.15 K (kcal/mol): -1704.808293583