Molecule SMILES: CC(O)C(=O)CNC=O
Rotational constants A, B, C (GHz): 3.81989, 0.75951, 0.65694
Dipole moment mu (Debye): 1.1702
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1650.4194
Zero-point vibrational energy (Hartree): 0.144877
Internal energy at 0 K (Hartree): -476.266209
Internal energy at 298.15 K (Hartree): -476.256028
Enthalpy at 298.15 K (Hartree): -476.255084
Free energy at 298.15 K (Hartree): -476.303485
Heat capacity at 298.15 K (cal/mol K): 35.158
Atomization energy at 0 K (kcal/mol): -1727.0892556461
Atomization energy at 298.15 K (kcal/mol): -1736.697673454
Atomization enthalpy at 298.15 K (kcal/mol): -1746.773585467
Atomization free energy at 298.15 K (kcal/mol): -1607.0907095761