Molecule SMILES: CC1=NC(=N)C=NC=C1
Rotational constants A, B, C (GHz): 2.48124, 1.72125, 1.15398
Dipole moment mu (Debye): 2.6988
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0702
HOMO-LUMO gap (Hartree): 0.1703
Electronic spatial extent r2 (Bohr^2): 1065.9604
Zero-point vibrational energy (Hartree): 0.125248
Internal energy at 0 K (Hartree): -396.945098
Internal energy at 298.15 K (Hartree): -396.93724
Enthalpy at 298.15 K (Hartree): -396.936296
Free energy at 298.15 K (Hartree): -396.977502
Heat capacity at 298.15 K (cal/mol K): 29.487
Atomization energy at 0 K (kcal/mol): -1638.408428748
Atomization energy at 298.15 K (kcal/mol): -1647.698071984
Atomization enthalpy at 298.15 K (kcal/mol): -1656.587991987
Atomization free energy at 298.15 K (kcal/mol): -1528.87547778