Molecule SMILES: NC1=NC2C3OC3C2O1
Rotational constants A, B, C (GHz): 3.70255, 1.55378, 1.47703
Dipole moment mu (Debye): 1.4295
Isotropic polarizability alpha (Bohr^3): 64.55
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 908.644
Zero-point vibrational energy (Hartree): 0.114625
Internal energy at 0 K (Hartree): -453.918517
Internal energy at 298.15 K (Hartree): -453.911891
Enthalpy at 298.15 K (Hartree): -453.910946
Free energy at 298.15 K (Hartree): -453.949354
Heat capacity at 298.15 K (cal/mol K): 26.705
Atomization energy at 0 K (kcal/mol): -1497.323697751
Atomization energy at 298.15 K (kcal/mol): -1506.497251822
Atomization enthalpy at 298.15 K (kcal/mol): -1514.793548311
Atomization free energy at 298.15 K (kcal/mol): -1393.288980641