Molecule SMILES: CC12NC3C(OC1=N)C23
Rotational constants A, B, C (GHz): 2.56667, 2.13905, 1.47328
Dipole moment mu (Debye): 3.5527
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 912.9995
Zero-point vibrational energy (Hartree): 0.137572
Internal energy at 0 K (Hartree): -417.968081
Internal energy at 298.15 K (Hartree): -417.960992
Enthalpy at 298.15 K (Hartree): -417.960048
Free energy at 298.15 K (Hartree): -417.999207
Heat capacity at 298.15 K (cal/mol K): 28.799
Atomization energy at 0 K (kcal/mol): -1664.758786676
Atomization energy at 298.15 K (kcal/mol): -1675.419537077
Atomization enthalpy at 298.15 K (kcal/mol): -1684.902453085
Atomization free energy at 298.15 K (kcal/mol): -1547.790481567