Molecule SMILES: C1CC(=O)NC(=O)C1=O
Rotational constants A, B, C (GHz): 2.86365, 1.46093, 0.99857
Dipole moment mu (Debye): 2.855
Isotropic polarizability alpha (Bohr^3): 64.38
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0891
HOMO-LUMO gap (Hartree): 0.1745
Electronic spatial extent r2 (Bohr^2): 1092.4123
Zero-point vibrational energy (Hartree): 0.101847
Internal energy at 0 K (Hartree): -473.910181
Internal energy at 298.15 K (Hartree): -473.902603
Enthalpy at 298.15 K (Hartree): -473.901658
Free energy at 298.15 K (Hartree): -473.942906
Heat capacity at 298.15 K (cal/mol K): 27.741
Atomization energy at 0 K (kcal/mol): -1504.3637212221
Atomization energy at 298.15 K (kcal/mol): -1512.051333981
Atomization enthalpy at 298.15 K (kcal/mol): -1519.754634465
Atomization free energy at 298.15 K (kcal/mol): -1408.251305237