Molecule SMILES: C(C(=O)N)(C(=O)N)O
Rotational constants A, B, C (GHz): 2.92194, 1.77556, 1.34914
Dipole moment mu (Debye): 5.8214
Isotropic polarizability alpha (Bohr^3): 54.98
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 908.099
Zero-point vibrational energy (Hartree): 0.10675
Internal energy at 0 K (Hartree): -453.055468
Internal energy at 298.15 K (Hartree): -453.04719
Enthalpy at 298.15 K (Hartree): -453.046246
Free energy at 298.15 K (Hartree): -453.088434
Heat capacity at 298.15 K (cal/mol K): 30.242
Atomization energy at 0 K (kcal/mol): -1350.4338809951
Atomization energy at 298.15 K (kcal/mol): -1357.680982436
Atomization enthalpy at 298.15 K (kcal/mol): -1365.385537938
Atomization free energy at 298.15 K (kcal/mol): -1256.606225279