Molecule SMILES: C(=O)C(C=O)(C(=O)N)O
Rotational constants A, B, C (GHz): 1.98837, 1.5473, 1.46436
Dipole moment mu (Debye): 0.729
Isotropic polarizability alpha (Bohr^3): 60.57
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0667
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 993.5081
Zero-point vibrational energy (Hartree): 0.096896
Internal energy at 0 K (Hartree): -511.00745
Internal energy at 298.15 K (Hartree): -510.99818
Enthalpy at 298.15 K (Hartree): -510.997236
Free energy at 298.15 K (Hartree): -511.041801
Heat capacity at 298.15 K (cal/mol K): 32.788
Atomization energy at 0 K (kcal/mol): -1428.7250413801
Atomization energy at 298.15 K (kcal/mol): -1435.350281402
Atomization enthalpy at 298.15 K (kcal/mol): -1443.054209395
Atomization free energy at 298.15 K (kcal/mol): -1333.376931357