Molecule SMILES: OC12C3N=C4NC1C4C23
Rotational constants A, B, C (GHz): 3.15029, 1.98555, 1.78136
Dipole moment mu (Debye): 2.3925
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.1605
Electronic spatial extent r2 (Bohr^2): 804.0464
Zero-point vibrational energy (Hartree): 0.113313
Internal energy at 0 K (Hartree): -416.662853
Internal energy at 298.15 K (Hartree): -416.656718
Enthalpy at 298.15 K (Hartree): -416.655774
Free energy at 298.15 K (Hartree): -416.692829
Heat capacity at 298.15 K (cal/mol K): 26.345
Atomization energy at 0 K (kcal/mol): -1473.568089538
Atomization energy at 298.15 K (kcal/mol): -1483.0503780371
Atomization enthalpy at 298.15 K (kcal/mol): -1491.347302035
Atomization free energy at 298.15 K (kcal/mol): -1369.249110851