Molecule SMILES: CC(=O)NC
Rotational constants A, B, C (GHz): 10.01185, 3.84195, 2.87635
Dipole moment mu (Debye): 3.5402
Isotropic polarizability alpha (Bohr^3): 43.61
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 458.9803
Zero-point vibrational energy (Hartree): 0.101735
Internal energy at 0 K (Hartree): -248.443503
Internal energy at 298.15 K (Hartree): -248.436899
Enthalpy at 298.15 K (Hartree): -248.435955
Free energy at 298.15 K (Hartree): -248.474272
Heat capacity at 298.15 K (cal/mol K): 20.967
Atomization energy at 0 K (kcal/mol): -1099.920365524
Atomization energy at 298.15 K (kcal/mol): -1106.440811543
Atomization enthalpy at 298.15 K (kcal/mol): -1112.961257562
Atomization free energy at 298.15 K (kcal/mol): -1026.230101127