Molecule SMILES: COC1=NC=CNC1=N
Rotational constants A, B, C (GHz): 2.70412, 1.62036, 1.01971
Dipole moment mu (Debye): 3.1794
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 1121.2837
Zero-point vibrational energy (Hartree): 0.126252
Internal energy at 0 K (Hartree): -434.095224
Internal energy at 298.15 K (Hartree): -434.087291
Enthalpy at 298.15 K (Hartree): -434.086347
Free energy at 298.15 K (Hartree): -434.127751
Heat capacity at 298.15 K (cal/mol K): 29.852
Atomization energy at 0 K (kcal/mol): -1595.937992119
Atomization energy at 298.15 K (kcal/mol): -1605.179944671
Atomization enthalpy at 298.15 K (kcal/mol): -1614.069864674
Atomization free energy at 298.15 K (kcal/mol): -1486.226201086