Molecule SMILES: NC(=O)C1OC2C(O)C12
Rotational constants A, B, C (GHz): 2.97892, 1.44441, 1.18309
Dipole moment mu (Debye): 5.5319
Isotropic polarizability alpha (Bohr^3): 65.29
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1047.405
Zero-point vibrational energy (Hartree): 0.124002
Internal energy at 0 K (Hartree): -474.997809
Internal energy at 298.15 K (Hartree): -474.989733
Enthalpy at 298.15 K (Hartree): -474.988788
Free energy at 298.15 K (Hartree): -475.030885
Heat capacity at 298.15 K (cal/mol K): 30.654
Atomization energy at 0 K (kcal/mol): -1559.0084599601
Atomization energy at 298.15 K (kcal/mol): -1568.160678725
Atomization enthalpy at 298.15 K (kcal/mol): -1577.049971219
Atomization free energy at 298.15 K (kcal/mol): -1449.745337862