Molecule SMILES: c1cnc2c(n1)CCN2
Rotational constants A, B, C (GHz): 3.72223, 1.64313, 1.16274
Dipole moment mu (Debye): 2.2763
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1006.8384
Zero-point vibrational energy (Hartree): 0.129282
Internal energy at 0 K (Hartree): -396.994933
Internal energy at 298.15 K (Hartree): -396.988418
Enthalpy at 298.15 K (Hartree): -396.987474
Free energy at 298.15 K (Hartree): -397.025759
Heat capacity at 298.15 K (cal/mol K): 25.978
Atomization energy at 0 K (kcal/mol): -1669.680339763
Atomization energy at 298.15 K (kcal/mol): -1679.8127275861
Atomization enthalpy at 298.15 K (kcal/mol): -1688.702647589
Atomization free energy at 298.15 K (kcal/mol): -1559.157179593