Molecule SMILES: Cn1ccn2c1ncc2
Rotational constants A, B, C (GHz): 3.34662, 1.79742, 1.17829
Dipole moment mu (Debye): 3.3839
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.1901
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 997.3046
Zero-point vibrational energy (Hartree): 0.127475
Internal energy at 0 K (Hartree): -396.974583
Internal energy at 298.15 K (Hartree): -396.967235
Enthalpy at 298.15 K (Hartree): -396.966291
Free energy at 298.15 K (Hartree): -397.006826
Heat capacity at 298.15 K (cal/mol K): 27.705
Atomization energy at 0 K (kcal/mol): -1656.910531613
Atomization energy at 298.15 K (kcal/mol): -1666.5202044391
Atomization enthalpy at 298.15 K (kcal/mol): -1675.410124442
Atomization free energy at 298.15 K (kcal/mol): -1547.276551696