Molecule SMILES: Cc1cncnc1C
Rotational constants A, B, C (GHz): 3.24316, 2.27982, 1.36124
Dipole moment mu (Debye): 2.864
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 890.218
Zero-point vibrational energy (Hartree): 0.132017
Internal energy at 0 K (Hartree): -342.854269
Internal energy at 298.15 K (Hartree): -342.846917
Enthalpy at 298.15 K (Hartree): -342.845973
Free energy at 298.15 K (Hartree): -342.885751
Heat capacity at 298.15 K (cal/mol K): 27.088
Atomization energy at 0 K (kcal/mol): -1633.864636079
Atomization energy at 298.15 K (kcal/mol): -1643.4717988691
Atomization enthalpy at 298.15 K (kcal/mol): -1652.362346381
Atomization free energy at 298.15 K (kcal/mol): -1526.5028662511