Molecule SMILES: CC(CC#N)NCC=O
Rotational constants A, B, C (GHz): 3.63197, 0.77009, 0.66318
Dipole moment mu (Debye): 2.081
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1627.2176
Zero-point vibrational energy (Hartree): 0.157199
Internal energy at 0 K (Hartree): -419.221119
Internal energy at 298.15 K (Hartree): -419.210961
Enthalpy at 298.15 K (Hartree): -419.210017
Free energy at 298.15 K (Hartree): -419.257364
Heat capacity at 298.15 K (cal/mol K): 35.484
Atomization energy at 0 K (kcal/mol): -1823.199789104
Atomization energy at 298.15 K (kcal/mol): -1833.711819872
Atomization enthalpy at 298.15 K (kcal/mol): -1844.38072789
Atomization free energy at 298.15 K (kcal/mol): -1696.0727407941