Molecule SMILES: COC1=CC=NC(=N)O1
Rotational constants A, B, C (GHz): 2.98491, 1.47393, 0.99291
Dipole moment mu (Debye): 3.5796
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1703
Electronic spatial extent r2 (Bohr^2): 1130.0581
Zero-point vibrational energy (Hartree): 0.113198
Internal energy at 0 K (Hartree): -453.973177
Internal energy at 298.15 K (Hartree): -453.965233
Enthalpy at 298.15 K (Hartree): -453.964289
Free energy at 298.15 K (Hartree): -454.006218
Heat capacity at 298.15 K (cal/mol K): 28.731
Atomization energy at 0 K (kcal/mol): -1531.6233396911
Atomization energy at 298.15 K (kcal/mol): -1539.9698369001
Atomization enthalpy at 298.15 K (kcal/mol): -1548.2667608981
Atomization free energy at 298.15 K (kcal/mol): -1428.9716524171