Molecule SMILES: CC1CN2N=CC=C2N1
Rotational constants A, B, C (GHz): 3.83871, 1.40168, 1.1751
Dipole moment mu (Debye): 3.6732
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1073.4652
Zero-point vibrational energy (Hartree): 0.151704
Internal energy at 0 K (Hartree): -398.151454
Internal energy at 298.15 K (Hartree): -398.144071
Enthalpy at 298.15 K (Hartree): -398.143127
Free energy at 298.15 K (Hartree): -398.183337
Heat capacity at 298.15 K (cal/mol K): 28.877
Atomization energy at 0 K (kcal/mol): -1767.556056038
Atomization energy at 298.15 K (kcal/mol): -1778.920871537
Atomization enthalpy at 298.15 K (kcal/mol): -1788.99678355
Atomization free energy at 298.15 K (kcal/mol): -1644.3252111091