Molecule SMILES: CC(=O)NCC=O
Rotational constants A, B, C (GHz): 7.79194, 1.20904, 1.12286
Dipole moment mu (Debye): 3.6554
Isotropic polarizability alpha (Bohr^3): 56.48
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1013.9196
Zero-point vibrational energy (Hartree): 0.110928
Internal energy at 0 K (Hartree): -361.755719
Internal energy at 298.15 K (Hartree): -361.74742
Enthalpy at 298.15 K (Hartree): -361.746476
Free energy at 298.15 K (Hartree): -361.790178
Heat capacity at 298.15 K (cal/mol K): 26.965
Atomization energy at 0 K (kcal/mol): -1351.466760809
Atomization energy at 298.15 K (kcal/mol): -1358.70131207
Atomization enthalpy at 298.15 K (kcal/mol): -1366.406495081
Atomization free energy at 298.15 K (kcal/mol): -1261.58174414