Molecule SMILES: Cn1c2c(cn[nH]2)cn1
Rotational constants A, B, C (GHz): 3.49593, 1.67512, 1.14068
Dipole moment mu (Debye): 2.6033
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1003.093
Zero-point vibrational energy (Hartree): 0.116205
Internal energy at 0 K (Hartree): -412.992668
Internal energy at 298.15 K (Hartree): -412.985256
Enthalpy at 298.15 K (Hartree): -412.984312
Free energy at 298.15 K (Hartree): -413.0254
Heat capacity at 298.15 K (cal/mol K): 26.951
Atomization energy at 0 K (kcal/mol): -1519.654860534
Atomization energy at 298.15 K (kcal/mol): -1528.335192531
Atomization enthalpy at 298.15 K (kcal/mol): -1536.632116529
Atomization free energy at 298.15 K (kcal/mol): -1416.705106485