Molecule SMILES: Cn1cnc2c1con2
Rotational constants A, B, C (GHz): 3.52477, 1.6695, 1.14108
Dipole moment mu (Debye): 6.7404
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 989.7095
Zero-point vibrational energy (Hartree): 0.103634
Internal energy at 0 K (Hartree): -432.857036
Internal energy at 298.15 K (Hartree): -432.850226
Enthalpy at 298.15 K (Hartree): -432.849282
Free energy at 298.15 K (Hartree): -432.888504
Heat capacity at 298.15 K (cal/mol K): 25.448
Atomization energy at 0 K (kcal/mol): -1446.815498341
Atomization energy at 298.15 K (kcal/mol): -1454.985038012
Atomization enthalpy at 298.15 K (kcal/mol): -1462.688966005
Atomization free energy at 298.15 K (kcal/mol): -1349.810137049