Molecule SMILES: c1cnc2cnnn2c1
Rotational constants A, B, C (GHz): 4.16194, 1.78143, 1.24748
Dipole moment mu (Debye): 4.4311
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0708
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 899.5883
Zero-point vibrational energy (Hartree): 0.093761
Internal energy at 0 K (Hartree): -411.818906
Internal energy at 298.15 K (Hartree): -411.81326
Enthalpy at 298.15 K (Hartree): -411.812316
Free energy at 298.15 K (Hartree): -411.848874
Heat capacity at 298.15 K (cal/mol K): 22.526
Atomization energy at 0 K (kcal/mol): -1410.9602615901
Atomization energy at 298.15 K (kcal/mol): -1418.9716689931
Atomization enthalpy at 298.15 K (kcal/mol): -1426.082600981
Atomization free energy at 298.15 K (kcal/mol): -1319.6470344371