Molecule SMILES: c1cnc2c(n1)CNC2
Rotational constants A, B, C (GHz): 3.7165, 1.601, 1.14528
Dipole moment mu (Debye): 0.8675
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1016.1365
Zero-point vibrational energy (Hartree): 0.129216
Internal energy at 0 K (Hartree): -396.976418
Internal energy at 298.15 K (Hartree): -396.96985
Enthalpy at 298.15 K (Hartree): -396.968906
Free energy at 298.15 K (Hartree): -397.007485
Heat capacity at 298.15 K (cal/mol K): 25.689
Atomization energy at 0 K (kcal/mol): -1658.062010628
Atomization energy at 298.15 K (kcal/mol): -1668.161140474
Atomization enthalpy at 298.15 K (kcal/mol): -1677.051060477
Atomization free energy at 298.15 K (kcal/mol): -1547.690080127