Molecule SMILES: OCC(O)CNC=O
Rotational constants A, B, C (GHz): 5.46331, 0.86529, 0.78165
Dipole moment mu (Debye): 3.4243
Isotropic polarizability alpha (Bohr^3): 62.7
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1392.5381
Zero-point vibrational energy (Hartree): 0.141305
Internal energy at 0 K (Hartree): -438.15171
Internal energy at 298.15 K (Hartree): -438.14262
Enthalpy at 298.15 K (Hartree): -438.141676
Free energy at 298.15 K (Hartree): -438.186584
Heat capacity at 298.15 K (cal/mol K): 31.791
Atomization energy at 0 K (kcal/mol): -1559.088153603
Atomization energy at 298.15 K (kcal/mol): -1568.492003477
Atomization enthalpy at 298.15 K (kcal/mol): -1577.9755469941
Atomization free energy at 298.15 K (kcal/mol): -1446.70944932