Molecule SMILES: C1NC1C12OC3C1OC23
Rotational constants A, B, C (GHz): 3.92023, 1.33511, 1.21032
Dipole moment mu (Debye): 1.6513
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1035.8883
Zero-point vibrational energy (Hartree): 0.12358
Internal energy at 0 K (Hartree): -437.7284
Internal energy at 298.15 K (Hartree): -437.721339
Enthalpy at 298.15 K (Hartree): -437.720395
Free energy at 298.15 K (Hartree): -437.760454
Heat capacity at 298.15 K (cal/mol K): 27.403
Atomization energy at 0 K (kcal/mol): -1526.6277405421
Atomization energy at 298.15 K (kcal/mol): -1536.417508451
Atomization enthalpy at 298.15 K (kcal/mol): -1545.307428454
Atomization free energy at 298.15 K (kcal/mol): -1416.979327918