Molecule SMILES: CC1(CC#N)CC(=O)N1
Rotational constants A, B, C (GHz): 3.2896, 1.03428, 0.94276
Dipole moment mu (Debye): 3.3767
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1262.1941
Zero-point vibrational energy (Hartree): 0.134939
Internal energy at 0 K (Hartree): -418.053307
Internal energy at 298.15 K (Hartree): -418.044358
Enthalpy at 298.15 K (Hartree): -418.043414
Free energy at 298.15 K (Hartree): -418.087482
Heat capacity at 298.15 K (cal/mol K): 32.858
Atomization energy at 0 K (kcal/mol): -1718.2388687101
Atomization energy at 298.15 K (kcal/mol): -1727.7324523711
Atomization enthalpy at 298.15 K (kcal/mol): -1737.215368379
Atomization free energy at 298.15 K (kcal/mol): -1603.1838385421