Molecule SMILES: O1C=C2C=NC=C2C=N1
Rotational constants A, B, C (GHz): 4.17236, 1.61339, 1.16348
Dipole moment mu (Debye): 1.1661
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0781
HOMO-LUMO gap (Hartree): 0.1497
Electronic spatial extent r2 (Bohr^2): 945.5729
Zero-point vibrational energy (Hartree): 0.092283
Internal energy at 0 K (Hartree): -415.602059
Internal energy at 298.15 K (Hartree): -415.596107
Enthalpy at 298.15 K (Hartree): -415.595162
Free energy at 298.15 K (Hartree): -415.632362
Heat capacity at 298.15 K (cal/mol K): 23.514
Atomization energy at 0 K (kcal/mol): -1435.761927306
Atomization energy at 298.15 K (kcal/mol): -1443.5819444641
Atomization enthalpy at 298.15 K (kcal/mol): -1450.692248943
Atomization free energy at 298.15 K (kcal/mol): -1345.019105834