Molecule SMILES: CC(O)CNC(=O)C=O
Rotational constants A, B, C (GHz): 3.11547, 0.82574, 0.6734
Dipole moment mu (Debye): 3.1286
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0721
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 1627.1241
Zero-point vibrational energy (Hartree): 0.145139
Internal energy at 0 K (Hartree): -476.260546
Internal energy at 298.15 K (Hartree): -476.250409
Enthalpy at 298.15 K (Hartree): -476.249465
Free energy at 298.15 K (Hartree): -476.296889
Heat capacity at 298.15 K (cal/mol K): 35.311
Atomization energy at 0 K (kcal/mol): -1723.535672179
Atomization energy at 298.15 K (kcal/mol): -1733.171700383
Atomization enthalpy at 298.15 K (kcal/mol): -1743.247612396
Atomization free energy at 298.15 K (kcal/mol): -1602.951660212