Molecule SMILES: O=CC12NC3=NCC1C23
Rotational constants A, B, C (GHz): 3.803, 1.49292, 1.23164
Dipole moment mu (Debye): 1.946
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0675
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 974.2198
Zero-point vibrational energy (Hartree): 0.11162
Internal energy at 0 K (Hartree): -416.671269
Internal energy at 298.15 K (Hartree): -416.664122
Enthalpy at 298.15 K (Hartree): -416.663177
Free energy at 298.15 K (Hartree): -416.702887
Heat capacity at 298.15 K (cal/mol K): 27.445
Atomization energy at 0 K (kcal/mol): -1478.849205282
Atomization energy at 298.15 K (kcal/mol): -1487.696454673
Atomization enthalpy at 298.15 K (kcal/mol): -1495.992751162
Atomization free energy at 298.15 K (kcal/mol): -1375.560596373