Molecule SMILES: COC1=CNC=NC1=N
Rotational constants A, B, C (GHz): 2.72572, 1.56836, 1.0019
Dipole moment mu (Debye): 6.4872
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1133.5143
Zero-point vibrational energy (Hartree): 0.126463
Internal energy at 0 K (Hartree): -434.085901
Internal energy at 298.15 K (Hartree): -434.077936
Enthalpy at 298.15 K (Hartree): -434.076992
Free energy at 298.15 K (Hartree): -434.118486
Heat capacity at 298.15 K (cal/mol K): 29.905
Atomization energy at 0 K (kcal/mol): -1590.087725712
Atomization energy at 298.15 K (kcal/mol): -1599.3095979761
Atomization enthalpy at 298.15 K (kcal/mol): -1608.199517979
Atomization free energy at 298.15 K (kcal/mol): -1480.412330201