Molecule SMILES: C1C(=O)C(C(=O)CN1)O
Rotational constants A, B, C (GHz): 2.05797, 1.94028, 1.08879
Dipole moment mu (Debye): 4.98
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1064.7179
Zero-point vibrational energy (Hartree): 0.124194
Internal energy at 0 K (Hartree): -475.042799
Internal energy at 298.15 K (Hartree): -475.034721
Enthalpy at 298.15 K (Hartree): -475.033777
Free energy at 298.15 K (Hartree): -475.075561
Heat capacity at 298.15 K (cal/mol K): 30.331
Atomization energy at 0 K (kcal/mol): -1587.2400898701
Atomization energy at 298.15 K (kcal/mol): -1596.391053617
Atomization enthalpy at 298.15 K (kcal/mol): -1605.28097362
Atomization free energy at 298.15 K (kcal/mol): -1477.779929946