Molecule SMILES: O=C1NC2C3OC1OC23
Rotational constants A, B, C (GHz): 3.27311, 1.87021, 1.64858
Dipole moment mu (Debye): 4.5761
Isotropic polarizability alpha (Bohr^3): 59.95
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 821.3426
Zero-point vibrational energy (Hartree): 0.10357
Internal energy at 0 K (Hartree): -473.828945
Internal energy at 298.15 K (Hartree): -473.822846
Enthalpy at 298.15 K (Hartree): -473.821901
Free energy at 298.15 K (Hartree): -473.859385
Heat capacity at 298.15 K (cal/mol K): 24.659
Atomization energy at 0 K (kcal/mol): -1453.387400098
Atomization energy at 298.15 K (kcal/mol): -1462.003098668
Atomization enthalpy at 298.15 K (kcal/mol): -1469.706399152
Atomization free energy at 298.15 K (kcal/mol): -1355.841126048