Molecule SMILES: Cc1cncnn1
Rotational constants A, B, C (GHz): 6.0111, 2.75406, 1.91112
Dipole moment mu (Debye): 2.7843
Isotropic polarizability alpha (Bohr^3): 57.36
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 634.1437
Zero-point vibrational energy (Hartree): 0.091479
Internal energy at 0 K (Hartree): -319.571638
Internal energy at 298.15 K (Hartree): -319.565723
Enthalpy at 298.15 K (Hartree): -319.564779
Free energy at 298.15 K (Hartree): -319.601765
Heat capacity at 298.15 K (cal/mol K): 20.727
Atomization energy at 0 K (kcal/mol): -1212.097639418
Atomization energy at 298.15 K (kcal/mol): -1219.051066647
Atomization enthalpy at 298.15 K (kcal/mol): -1225.570257648
Atomization free energy at 298.15 K (kcal/mol): -1132.761049039