Molecule SMILES: CC1=CC=NC(=N)C=N1
Rotational constants A, B, C (GHz): 3.09624, 1.43909, 1.11659
Dipole moment mu (Debye): 3.0452
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0714
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 1097.1696
Zero-point vibrational energy (Hartree): 0.125299
Internal energy at 0 K (Hartree): -396.948421
Internal energy at 298.15 K (Hartree): -396.940553
Enthalpy at 298.15 K (Hartree): -396.939609
Free energy at 298.15 K (Hartree): -396.980958
Heat capacity at 298.15 K (cal/mol K): 29.415
Atomization energy at 0 K (kcal/mol): -1640.493641155
Atomization energy at 298.15 K (kcal/mol): -1649.7770093011
Atomization enthalpy at 298.15 K (kcal/mol): -1658.666929304
Atomization free energy at 298.15 K (kcal/mol): -1531.044148884