Molecule SMILES: NC(=O)C1OC(=O)C1O
Rotational constants A, B, C (GHz): 2.84472, 1.36184, 1.02989
Dipole moment mu (Debye): 5.5943
Isotropic polarizability alpha (Bohr^3): 58.46
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1099.379
Zero-point vibrational energy (Hartree): 0.099971
Internal energy at 0 K (Hartree): -510.998808
Internal energy at 298.15 K (Hartree): -510.99021
Enthalpy at 298.15 K (Hartree): -510.989266
Free energy at 298.15 K (Hartree): -511.03311
Heat capacity at 298.15 K (cal/mol K): 30.355
Atomization energy at 0 K (kcal/mol): -1423.3021086021
Atomization energy at 298.15 K (kcal/mol): -1430.349034672
Atomization enthalpy at 298.15 K (kcal/mol): -1438.052962665
Atomization free energy at 298.15 K (kcal/mol): -1327.923250638