Molecule SMILES: CC1=NC(=N)C=CC=N1
Rotational constants A, B, C (GHz): 2.48455, 1.72294, 1.11871
Dipole moment mu (Debye): 2.7283
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0804
HOMO-LUMO gap (Hartree): 0.1599
Electronic spatial extent r2 (Bohr^2): 1079.9525
Zero-point vibrational energy (Hartree): 0.125385
Internal energy at 0 K (Hartree): -396.951453
Internal energy at 298.15 K (Hartree): -396.943575
Enthalpy at 298.15 K (Hartree): -396.942631
Free energy at 298.15 K (Hartree): -396.983957
Heat capacity at 298.15 K (cal/mol K): 29.485
Atomization energy at 0 K (kcal/mol): -1642.396248443
Atomization energy at 298.15 K (kcal/mol): -1651.673341499
Atomization enthalpy at 298.15 K (kcal/mol): -1660.563261502
Atomization free energy at 298.15 K (kcal/mol): -1532.926048375