Molecule SMILES: c1nc2n(n1)C=CCC2
Rotational constants A, B, C (GHz): 3.71191, 1.66853, 1.18533
Dipole moment mu (Debye): 3.2055
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 991.2068
Zero-point vibrational energy (Hartree): 0.129062
Internal energy at 0 K (Hartree): -396.977183
Internal energy at 298.15 K (Hartree): -396.970684
Enthalpy at 298.15 K (Hartree): -396.96974
Free energy at 298.15 K (Hartree): -397.008087
Heat capacity at 298.15 K (cal/mol K): 25.618
Atomization energy at 0 K (kcal/mol): -1658.542055013
Atomization energy at 298.15 K (kcal/mol): -1668.68448298
Atomization enthalpy at 298.15 K (kcal/mol): -1677.574402983
Atomization free energy at 298.15 K (kcal/mol): -1548.067840545