Molecule SMILES: NC(=O)C(O)C(=O)C=O
Rotational constants A, B, C (GHz): 2.18533, 1.49527, 1.03861
Dipole moment mu (Debye): 3.6674
Isotropic polarizability alpha (Bohr^3): 60.29
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.1151
HOMO-LUMO gap (Hartree): 0.1434
Electronic spatial extent r2 (Bohr^2): 1112.5519
Zero-point vibrational energy (Hartree): 0.098173
Internal energy at 0 K (Hartree): -511.002386
Internal energy at 298.15 K (Hartree): -510.993305
Enthalpy at 298.15 K (Hartree): -510.992361
Free energy at 298.15 K (Hartree): -511.036768
Heat capacity at 298.15 K (cal/mol K): 32.007
Atomization energy at 0 K (kcal/mol): -1425.5473358041
Atomization energy at 298.15 K (kcal/mol): -1432.291175027
Atomization enthalpy at 298.15 K (kcal/mol): -1439.99510302
Atomization free energy at 298.15 K (kcal/mol): -1330.21867856