Molecule SMILES: c1ncnc(n1)C2CC2
Rotational constants A, B, C (GHz): 4.62541, 1.19392, 1.02485
Dipole moment mu (Debye): 1.3442
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1145.6493
Zero-point vibrational energy (Hartree): 0.127565
Internal energy at 0 K (Hartree): -396.973109
Internal energy at 298.15 K (Hartree): -396.966001
Enthalpy at 298.15 K (Hartree): -396.965057
Free energy at 298.15 K (Hartree): -397.005184
Heat capacity at 298.15 K (cal/mol K): 26.664
Atomization energy at 0 K (kcal/mol): -1655.9855833471
Atomization energy at 298.15 K (kcal/mol): -1665.7458583331
Atomization enthalpy at 298.15 K (kcal/mol): -1674.635778336
Atomization free energy at 298.15 K (kcal/mol): -1546.246181918