Molecule SMILES: OC12C3N=C4NC(C13)C24
Rotational constants A, B, C (GHz): 3.77643, 1.81483, 1.61022
Dipole moment mu (Debye): 2.9777
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1597
Electronic spatial extent r2 (Bohr^2): 829.6545
Zero-point vibrational energy (Hartree): 0.112976
Internal energy at 0 K (Hartree): -416.659754
Internal energy at 298.15 K (Hartree): -416.653467
Enthalpy at 298.15 K (Hartree): -416.652523
Free energy at 298.15 K (Hartree): -416.6899
Heat capacity at 298.15 K (cal/mol K): 26.627
Atomization energy at 0 K (kcal/mol): -1471.623439147
Atomization energy at 298.15 K (kcal/mol): -1481.010346278
Atomization enthalpy at 298.15 K (kcal/mol): -1489.307270276
Atomization free energy at 298.15 K (kcal/mol): -1367.41113699