Molecule SMILES: C1NC2C3OC1OC23
Rotational constants A, B, C (GHz): 3.21787, 2.95332, 2.4574
Dipole moment mu (Debye): 1.3815
Isotropic polarizability alpha (Bohr^3): 58.19
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 649.8422
Zero-point vibrational energy (Hartree): 0.122569
Internal energy at 0 K (Hartree): -399.765191
Internal energy at 298.15 K (Hartree): -399.759699
Enthalpy at 298.15 K (Hartree): -399.758755
Free energy at 298.15 K (Hartree): -399.79461
Heat capacity at 298.15 K (cal/mol K): 22.513
Atomization energy at 0 K (kcal/mol): -1453.562475109
Atomization energy at 298.15 K (kcal/mol): -1463.447624386
Atomization enthalpy at 298.15 K (kcal/mol): -1471.745175893
Atomization free energy at 298.15 K (kcal/mol): -1351.387694675