Molecule SMILES: COC1=CNN=NC1=N
Rotational constants A, B, C (GHz): 2.80351, 1.547, 1.00329
Dipole moment mu (Debye): 6.1421
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 1115.4541
Zero-point vibrational energy (Hartree): 0.11364
Internal energy at 0 K (Hartree): -450.082603
Internal energy at 298.15 K (Hartree): -450.074691
Enthalpy at 298.15 K (Hartree): -450.073747
Free energy at 298.15 K (Hartree): -450.115305
Heat capacity at 298.15 K (cal/mol K): 29.268
Atomization energy at 0 K (kcal/mol): -1439.414029686
Atomization energy at 298.15 K (kcal/mol): -1447.779979674
Atomization enthalpy at 298.15 K (kcal/mol): -1456.0769036721
Atomization free energy at 298.15 K (kcal/mol): -1336.189426695