Molecule SMILES: C1CC(=O)NCC1=O
Rotational constants A, B, C (GHz): 4.67508, 1.55107, 1.22225
Dipole moment mu (Debye): 1.1314
Isotropic polarizability alpha (Bohr^3): 61.56
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 931.8585
Zero-point vibrational energy (Hartree): 0.120163
Internal energy at 0 K (Hartree): -399.863324
Internal energy at 298.15 K (Hartree): -399.856147
Enthalpy at 298.15 K (Hartree): -399.855203
Free energy at 298.15 K (Hartree): -399.895338
Heat capacity at 298.15 K (cal/mol K): 26.41
Atomization energy at 0 K (kcal/mol): -1515.141815806
Atomization energy at 298.15 K (kcal/mol): -1523.9696124181
Atomization enthalpy at 298.15 K (kcal/mol): -1532.267163925
Atomization free energy at 298.15 K (kcal/mol): -1414.595421227