Molecule SMILES: c1coc-2ncnc2n1
Rotational constants A, B, C (GHz): 3.98281, 1.86761, 1.27142
Dipole moment mu (Debye): 3.5943
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.1093
HOMO-LUMO gap (Hartree): 0.1608
Electronic spatial extent r2 (Bohr^2): 874.025
Zero-point vibrational energy (Hartree): 0.081674
Internal energy at 0 K (Hartree): -431.70075
Internal energy at 298.15 K (Hartree): -431.695192
Enthalpy at 298.15 K (Hartree): -431.694248
Free energy at 298.15 K (Hartree): -431.73064
Heat capacity at 298.15 K (cal/mol K): 21.897
Atomization energy at 0 K (kcal/mol): -1349.087246681
Atomization energy at 298.15 K (kcal/mol): -1356.265322132
Atomization enthalpy at 298.15 K (kcal/mol): -1362.783258115
Atomization free energy at 298.15 K (kcal/mol): -1264.462637959