Molecule SMILES: CC(=O)NC(=O)C
Rotational constants A, B, C (GHz): 5.47524, 1.74154, 1.34345
Dipole moment mu (Debye): 5.8524
Isotropic polarizability alpha (Bohr^3): 56.02
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 875.003
Zero-point vibrational energy (Hartree): 0.110956
Internal energy at 0 K (Hartree): -361.779217
Internal energy at 298.15 K (Hartree): -361.770918
Enthalpy at 298.15 K (Hartree): -361.769974
Free energy at 298.15 K (Hartree): -361.812848
Heat capacity at 298.15 K (cal/mol K): 27.395
Atomization energy at 0 K (kcal/mol): -1366.211967291
Atomization energy at 298.15 K (kcal/mol): -1373.446518552
Atomization enthalpy at 298.15 K (kcal/mol): -1381.151701563
Atomization free energy at 298.15 K (kcal/mol): -1275.80737317