Molecule SMILES: CCc1cnccn1
Rotational constants A, B, C (GHz): 4.85184, 1.53767, 1.26724
Dipole moment mu (Debye): 0.6077
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 971.3665
Zero-point vibrational energy (Hartree): 0.13284
Internal energy at 0 K (Hartree): -342.841304
Internal energy at 298.15 K (Hartree): -342.83421
Enthalpy at 298.15 K (Hartree): -342.833266
Free energy at 298.15 K (Hartree): -342.873311
Heat capacity at 298.15 K (cal/mol K): 26.001
Atomization energy at 0 K (kcal/mol): -1625.728981894
Atomization energy at 298.15 K (kcal/mol): -1635.498042006
Atomization enthalpy at 298.15 K (kcal/mol): -1644.388589518
Atomization free energy at 298.15 K (kcal/mol): -1518.696654291