Molecule SMILES: CC(=NC)NC(=O)C=O
Rotational constants A, B, C (GHz): 3.17444, 0.92876, 0.72491
Dipole moment mu (Debye): 1.6507
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0867
HOMO-LUMO gap (Hartree): 0.1676
Electronic spatial extent r2 (Bohr^2): 1515.0798
Zero-point vibrational energy (Hartree): 0.133148
Internal energy at 0 K (Hartree): -455.187689
Internal energy at 298.15 K (Hartree): -455.177567
Enthalpy at 298.15 K (Hartree): -455.176623
Free energy at 298.15 K (Hartree): -455.224037
Heat capacity at 298.15 K (cal/mol K): 34.175
Atomization energy at 0 K (kcal/mol): -1665.888930385
Atomization energy at 298.15 K (kcal/mol): -1674.64581848
Atomization enthalpy at 298.15 K (kcal/mol): -1684.128734488
Atomization free energy at 298.15 K (kcal/mol): -1551.941453602