Molecule SMILES: Cc1nc2n(n1)CC=C2
Rotational constants A, B, C (GHz): 5.13787, 1.31421, 1.06035
Dipole moment mu (Debye): 3.1445
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1102.9416
Zero-point vibrational energy (Hartree): 0.127241
Internal energy at 0 K (Hartree): -396.9735
Internal energy at 298.15 K (Hartree): -396.966335
Enthalpy at 298.15 K (Hartree): -396.965391
Free energy at 298.15 K (Hartree): -397.005249
Heat capacity at 298.15 K (cal/mol K): 27.085
Atomization energy at 0 K (kcal/mol): -1656.230939366
Atomization energy at 298.15 K (kcal/mol): -1665.9554463391
Atomization enthalpy at 298.15 K (kcal/mol): -1674.845366342
Atomization free energy at 298.15 K (kcal/mol): -1546.286970003