Molecule SMILES: OC1=NC(=N)C=CC=N1
Rotational constants A, B, C (GHz): 2.53069, 1.7574, 1.09465
Dipole moment mu (Debye): 4.0497
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0939
HOMO-LUMO gap (Hartree): 0.1502
Electronic spatial extent r2 (Bohr^2): 1037.7965
Zero-point vibrational energy (Hartree): 0.103257
Internal energy at 0 K (Hartree): -432.891647
Internal energy at 298.15 K (Hartree): -432.884463
Enthalpy at 298.15 K (Hartree): -432.883519
Free energy at 298.15 K (Hartree): -432.923646
Heat capacity at 298.15 K (cal/mol K): 27.204
Atomization energy at 0 K (kcal/mol): -1468.53421234
Atomization energy at 298.15 K (kcal/mol): -1476.469063645
Atomization enthalpy at 298.15 K (kcal/mol): -1484.172991638
Atomization free energy at 298.15 K (kcal/mol): -1371.862058327