Molecule SMILES: Cc1nc2n(n1)CC2
Rotational constants A, B, C (GHz): 6.57329, 1.64345, 1.34836
Dipole moment mu (Debye): 3.0687
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 900.1428
Zero-point vibrational energy (Hartree): 0.120931
Internal energy at 0 K (Hartree): -358.839367
Internal energy at 298.15 K (Hartree): -358.832389
Enthalpy at 298.15 K (Hartree): -358.831445
Free energy at 298.15 K (Hartree): -358.871333
Heat capacity at 298.15 K (cal/mol K): 24.801
Atomization energy at 0 K (kcal/mol): -1475.909325617
Atomization energy at 298.15 K (kcal/mol): -1484.86199652
Atomization enthalpy at 298.15 K (kcal/mol): -1493.159548027
Atomization free energy at 298.15 K (kcal/mol): -1375.228644112