Molecule SMILES: C(C(=O)C(=O)NC=O)O
Rotational constants A, B, C (GHz): 4.80271, 0.82609, 0.70792
Dipole moment mu (Debye): 2.4282
Isotropic polarizability alpha (Bohr^3): 62.17
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0919
HOMO-LUMO gap (Hartree): 0.1639
Electronic spatial extent r2 (Bohr^2): 1473.1844
Zero-point vibrational energy (Hartree): 0.098009
Internal energy at 0 K (Hartree): -511.006382
Internal energy at 298.15 K (Hartree): -510.996956
Enthalpy at 298.15 K (Hartree): -510.996012
Free energy at 298.15 K (Hartree): -511.04171
Heat capacity at 298.15 K (cal/mol K): 31.458
Atomization energy at 0 K (kcal/mol): -1428.0548617681
Atomization energy at 298.15 K (kcal/mol): -1434.582210386
Atomization enthalpy at 298.15 K (kcal/mol): -1442.286138379
Atomization free energy at 298.15 K (kcal/mol): -1333.3198280381