Molecule SMILES: C1C(=O)NC(=O)C(=O)O1
Rotational constants A, B, C (GHz): 3.01356, 1.50037, 1.0101
Dipole moment mu (Debye): 2.9545
Isotropic polarizability alpha (Bohr^3): 57.94
HOMO energy (Hartree): -0.2909
LUMO energy (Hartree): -0.0866
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1047.626
Zero-point vibrational energy (Hartree): 0.07797
Internal energy at 0 K (Hartree): -509.843815
Internal energy at 298.15 K (Hartree): -509.836328
Enthalpy at 298.15 K (Hartree): -509.835384
Free energy at 298.15 K (Hartree): -509.877142
Heat capacity at 298.15 K (cal/mol K): 26.148
Atomization energy at 0 K (kcal/mol): -1326.3852260791
Atomization energy at 298.15 K (kcal/mol): -1332.35220916
Atomization enthalpy at 298.15 K (kcal/mol): -1338.870145143
Atomization free energy at 298.15 K (kcal/mol): -1243.765508612