Molecule SMILES: c1cn(nc1N)C2CC2
Rotational constants A, B, C (GHz): 4.51257, 1.06537, 0.90533
Dipole moment mu (Debye): 1.6219
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.1957
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1290.7715
Zero-point vibrational energy (Hartree): 0.149958
Internal energy at 0 K (Hartree): -398.132263
Internal energy at 298.15 K (Hartree): -398.124145
Enthalpy at 298.15 K (Hartree): -398.1232
Free energy at 298.15 K (Hartree): -398.165433
Heat capacity at 298.15 K (cal/mol K): 31.124
Atomization energy at 0 K (kcal/mol): -1755.513530819
Atomization energy at 298.15 K (kcal/mol): -1766.417127203
Atomization enthalpy at 298.15 K (kcal/mol): -1776.492411707
Atomization free energy at 298.15 K (kcal/mol): -1633.090289973