Molecule SMILES: OC12CC3NC(=NC1)C23
Rotational constants A, B, C (GHz): 3.04096, 1.93578, 1.47285
Dipole moment mu (Debye): 2.4061
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 893.5256
Zero-point vibrational energy (Hartree): 0.13716
Internal energy at 0 K (Hartree): -417.926127
Internal energy at 298.15 K (Hartree): -417.919286
Enthalpy at 298.15 K (Hartree): -417.918342
Free energy at 298.15 K (Hartree): -417.956756
Heat capacity at 298.15 K (cal/mol K): 28.677
Atomization energy at 0 K (kcal/mol): -1638.43227409
Atomization energy at 298.15 K (kcal/mol): -1649.2486467231
Atomization enthalpy at 298.15 K (kcal/mol): -1658.731562731
Atomization free energy at 298.15 K (kcal/mol): -1521.152097008