Molecule SMILES: COC12CC3C4C1N4C23
Rotational constants A, B, C (GHz): 3.68251, 1.56713, 1.39172
Dipole moment mu (Debye): 2.5146
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 972.4387
Zero-point vibrational energy (Hartree): 0.1484
Internal energy at 0 K (Hartree): -401.847414
Internal energy at 298.15 K (Hartree): -401.840307
Enthalpy at 298.15 K (Hartree): -401.839363
Free energy at 298.15 K (Hartree): -401.878972
Heat capacity at 298.15 K (cal/mol K): 28.364
Atomization energy at 0 K (kcal/mol): -1737.6433295171
Atomization energy at 298.15 K (kcal/mol): -1749.181965009
Atomization enthalpy at 298.15 K (kcal/mol): -1759.257877022
Atomization free energy at 298.15 K (kcal/mol): -1614.5687343291