Molecule SMILES: CNC(=O)C(O)C(N)=O
Rotational constants A, B, C (GHz): 2.73299, 1.12649, 0.93314
Dipole moment mu (Debye): 6.0327
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1284.4369
Zero-point vibrational energy (Hartree): 0.134577
Internal energy at 0 K (Hartree): -492.339736
Internal energy at 298.15 K (Hartree): -492.329653
Enthalpy at 298.15 K (Hartree): -492.328709
Free energy at 298.15 K (Hartree): -492.375722
Heat capacity at 298.15 K (cal/mol K): 35.343
Atomization energy at 0 K (kcal/mol): -1624.6239385451
Atomization energy at 298.15 K (kcal/mol): -1633.404671982
Atomization enthalpy at 298.15 K (kcal/mol): -1642.88758799
Atomization free energy at 298.15 K (kcal/mol): -1510.193279832