Molecule SMILES: OCC1=NNC=CC1=N
Rotational constants A, B, C (GHz): 2.64347, 1.5219, 0.97158
Dipole moment mu (Debye): 3.0643
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1151.4513
Zero-point vibrational energy (Hartree): 0.126125
Internal energy at 0 K (Hartree): -434.064512
Internal energy at 298.15 K (Hartree): -434.056395
Enthalpy at 298.15 K (Hartree): -434.055451
Free energy at 298.15 K (Hartree): -434.097369
Heat capacity at 298.15 K (cal/mol K): 30.418
Atomization energy at 0 K (kcal/mol): -1576.665935711
Atomization energy at 298.15 K (kcal/mol): -1585.7924266071
Atomization enthalpy at 298.15 K (kcal/mol): -1594.68234661
Atomization free energy at 298.15 K (kcal/mol): -1467.161222648