Molecule SMILES: c1cnc(cn1)N2CC2
Rotational constants A, B, C (GHz): 4.4688, 1.24686, 1.01761
Dipole moment mu (Debye): 1.7847
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1135.6923
Zero-point vibrational energy (Hartree): 0.127098
Internal energy at 0 K (Hartree): -396.947554
Internal energy at 298.15 K (Hartree): -396.940441
Enthalpy at 298.15 K (Hartree): -396.939497
Free energy at 298.15 K (Hartree): -396.979694
Heat capacity at 298.15 K (cal/mol K): 26.799
Atomization energy at 0 K (kcal/mol): -1639.949590852
Atomization energy at 298.15 K (kcal/mol): -1649.7067282931
Atomization enthalpy at 298.15 K (kcal/mol): -1658.596648296
Atomization free energy at 298.15 K (kcal/mol): -1530.250977508