Molecule SMILES: OC1=NC(=N)C=CC=C1
Rotational constants A, B, C (GHz): 2.35906, 1.76822, 1.02927
Dipole moment mu (Debye): 2.9557
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0792
HOMO-LUMO gap (Hartree): 0.1499
Electronic spatial extent r2 (Bohr^2): 1091.4991
Zero-point vibrational energy (Hartree): 0.115378
Internal energy at 0 K (Hartree): -416.844987
Internal energy at 298.15 K (Hartree): -416.8377
Enthalpy at 298.15 K (Hartree): -416.836756
Free energy at 298.15 K (Hartree): -416.877376
Heat capacity at 298.15 K (cal/mol K): 27.977
Atomization energy at 0 K (kcal/mol): -1587.858813744
Atomization energy at 298.15 K (kcal/mol): -1596.618211875
Atomization enthalpy at 298.15 K (kcal/mol): -1604.915135873
Atomization free energy at 298.15 K (kcal/mol): -1485.0540142741