Molecule SMILES: NC1=NC2C3OC1OC23
Rotational constants A, B, C (GHz): 3.29667, 1.84235, 1.63099
Dipole moment mu (Debye): 1.1907
Isotropic polarizability alpha (Bohr^3): 65.03
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 846.8522
Zero-point vibrational energy (Hartree): 0.11581
Internal energy at 0 K (Hartree): -453.932157
Internal energy at 298.15 K (Hartree): -453.925939
Enthalpy at 298.15 K (Hartree): -453.924994
Free energy at 298.15 K (Hartree): -453.962405
Heat capacity at 298.15 K (cal/mol K): 26.004
Atomization energy at 0 K (kcal/mol): -1505.882920511
Atomization energy at 298.15 K (kcal/mol): -1515.312498254
Atomization enthalpy at 298.15 K (kcal/mol): -1523.608794743
Atomization free energy at 298.15 K (kcal/mol): -1401.4786006