Molecule SMILES: C(CNC=O)CO
Rotational constants A, B, C (GHz): 8.31652, 0.94886, 0.91489
Dipole moment mu (Debye): 3.3611
Isotropic polarizability alpha (Bohr^3): 58.96
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1222.2008
Zero-point vibrational energy (Hartree): 0.136106
Internal energy at 0 K (Hartree): -362.932378
Internal energy at 298.15 K (Hartree): -362.92387
Enthalpy at 298.15 K (Hartree): -362.922926
Free energy at 298.15 K (Hartree): -362.966671
Heat capacity at 298.15 K (cal/mol K): 28.337
Atomization energy at 0 K (kcal/mol): -1461.9792533261
Atomization energy at 298.15 K (kcal/mol): -1470.8597606941
Atomization enthalpy at 298.15 K (kcal/mol): -1479.750935715
Atomization free energy at 298.15 K (kcal/mol): -1358.6191083911