Molecule SMILES: C1NC11C2C3OC1OC23
Rotational constants A, B, C (GHz): 3.43069, 1.70787, 1.67163
Dipole moment mu (Debye): 0.9267
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 863.8723
Zero-point vibrational energy (Hartree): 0.126892
Internal energy at 0 K (Hartree): -437.829076
Internal energy at 298.15 K (Hartree): -437.822982
Enthalpy at 298.15 K (Hartree): -437.822038
Free energy at 298.15 K (Hartree): -437.859397
Heat capacity at 298.15 K (cal/mol K): 25.48
Atomization energy at 0 K (kcal/mol): -1589.802836626
Atomization energy at 298.15 K (kcal/mol): -1600.1994057381
Atomization enthalpy at 298.15 K (kcal/mol): -1609.089325741
Atomization free energy at 298.15 K (kcal/mol): -1479.066950905