Molecule SMILES: CC1CN=C2NC=NC12
Rotational constants A, B, C (GHz): 2.86783, 1.76695, 1.3016
Dipole moment mu (Debye): 1.1708
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 993.6752
Zero-point vibrational energy (Hartree): 0.151052
Internal energy at 0 K (Hartree): -398.154604
Internal energy at 298.15 K (Hartree): -398.147266
Enthalpy at 298.15 K (Hartree): -398.146322
Free energy at 298.15 K (Hartree): -398.186182
Heat capacity at 298.15 K (cal/mol K): 28.991
Atomization energy at 0 K (kcal/mol): -1769.532709388
Atomization energy at 298.15 K (kcal/mol): -1780.925762792
Atomization enthalpy at 298.15 K (kcal/mol): -1791.001674805
Atomization free energy at 298.15 K (kcal/mol): -1646.110474214