Molecule SMILES: CC(CC=O)NCC#N
Rotational constants A, B, C (GHz): 2.27977, 0.95598, 0.71164
Dipole moment mu (Debye): 5.8827
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1558.9483
Zero-point vibrational energy (Hartree): 0.157148
Internal energy at 0 K (Hartree): -419.220054
Internal energy at 298.15 K (Hartree): -419.209857
Enthalpy at 298.15 K (Hartree): -419.208913
Free energy at 298.15 K (Hartree): -419.256325
Heat capacity at 298.15 K (cal/mol K): 35.327
Atomization energy at 0 K (kcal/mol): -1822.531492019
Atomization energy at 298.15 K (kcal/mol): -1833.019049936
Atomization enthalpy at 298.15 K (kcal/mol): -1843.687957954
Atomization free energy at 298.15 K (kcal/mol): -1695.4207589431