Molecule SMILES: CCNc1[nH]nc(n1)N
Rotational constants A, B, C (GHz): 6.31779, 0.79826, 0.71835
Dipole moment mu (Debye): 3.6036
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.1899
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1570.6213
Zero-point vibrational energy (Hartree): 0.149822
Internal energy at 0 K (Hartree): -431.478551
Internal energy at 298.15 K (Hartree): -431.469294
Enthalpy at 298.15 K (Hartree): -431.46835
Free energy at 298.15 K (Hartree): -431.5129
Heat capacity at 298.15 K (cal/mol K): 33.663
Atomization energy at 0 K (kcal/mol): -1675.261404809
Atomization energy at 298.15 K (kcal/mol): -1685.449013424
Atomization enthalpy at 298.15 K (kcal/mol): -1695.524925437
Atomization free energy at 298.15 K (kcal/mol): -1552.961783236