Molecule SMILES: CC(NCC(N)=O)C=O
Rotational constants A, B, C (GHz): 2.5737, 0.94241, 0.79264
Dipole moment mu (Debye): 2.4812
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1478.7371
Zero-point vibrational energy (Hartree): 0.156733
Internal energy at 0 K (Hartree): -456.377473
Internal energy at 298.15 K (Hartree): -456.366732
Enthalpy at 298.15 K (Hartree): -456.365787
Free energy at 298.15 K (Hartree): -456.415255
Heat capacity at 298.15 K (cal/mol K): 36.941
Atomization energy at 0 K (kcal/mol): -1784.637478527
Atomization energy at 298.15 K (kcal/mol): -1794.783044039
Atomization enthalpy at 298.15 K (kcal/mol): -1805.451324548
Atomization free energy at 298.15 K (kcal/mol): -1658.218887878