Molecule SMILES: C(C(=O)C(=O)N)O
Rotational constants A, B, C (GHz): 5.31042, 1.86131, 1.39001
Dipole moment mu (Debye): 0.7074
Isotropic polarizability alpha (Bohr^3): 47.74
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 798.013
Zero-point vibrational energy (Hartree): 0.088215
Internal energy at 0 K (Hartree): -397.686127
Internal energy at 298.15 K (Hartree): -397.678406
Enthalpy at 298.15 K (Hartree): -397.677462
Free energy at 298.15 K (Hartree): -397.718256
Heat capacity at 298.15 K (cal/mol K): 26.369
Atomization energy at 0 K (kcal/mol): -1171.463921632
Atomization energy at 298.15 K (kcal/mol): -1177.283440098
Atomization enthalpy at 298.15 K (kcal/mol): -1183.802631099
Atomization free energy at 298.15 K (kcal/mol): -1093.231747093