Molecule SMILES: CCNc1cnnn1C
Rotational constants A, B, C (GHz): 3.36739, 1.03703, 0.80596
Dipole moment mu (Debye): 5.7709
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1427.2695
Zero-point vibrational energy (Hartree): 0.159973
Internal energy at 0 K (Hartree): -415.384638
Internal energy at 298.15 K (Hartree): -415.37528
Enthalpy at 298.15 K (Hartree): -415.374335
Free energy at 298.15 K (Hartree): -415.419508
Heat capacity at 298.15 K (cal/mol K): 33.207
Atomization energy at 0 K (kcal/mol): -1764.934323436
Atomization energy at 298.15 K (kcal/mol): -1775.947733895
Atomization enthalpy at 298.15 K (kcal/mol): -1786.616014404
Atomization free energy at 298.15 K (kcal/mol): -1636.584260085