Molecule SMILES: OC12C3N=C4CC1N4C23
Rotational constants A, B, C (GHz): 3.20743, 2.00488, 1.7646
Dipole moment mu (Debye): 2.0809
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 804.8252
Zero-point vibrational energy (Hartree): 0.113676
Internal energy at 0 K (Hartree): -416.684139
Internal energy at 298.15 K (Hartree): -416.678021
Enthalpy at 298.15 K (Hartree): -416.677077
Free energy at 298.15 K (Hartree): -416.714131
Heat capacity at 298.15 K (cal/mol K): 25.955
Atomization energy at 0 K (kcal/mol): -1486.9252461121
Atomization energy at 298.15 K (kcal/mol): -1496.4182022641
Atomization enthalpy at 298.15 K (kcal/mol): -1504.715126262
Atomization free energy at 298.15 K (kcal/mol): -1382.616307569