Molecule SMILES: C1OC23CN4C2C=CC134
Rotational constants A, B, C (GHz): 2.99485, 2.24825, 1.70398
Dipole moment mu (Debye): 0.5173
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 818.5226
Zero-point vibrational energy (Hartree): 0.124785
Internal energy at 0 K (Hartree): -400.568113
Internal energy at 298.15 K (Hartree): -400.56188
Enthalpy at 298.15 K (Hartree): -400.560936
Free energy at 298.15 K (Hartree): -400.598193
Heat capacity at 298.15 K (cal/mol K): 26.561
Atomization energy at 0 K (kcal/mol): -1562.722058222
Atomization energy at 298.15 K (kcal/mol): -1573.032031092
Atomization enthalpy at 298.15 K (kcal/mol): -1581.921951095
Atomization free energy at 298.15 K (kcal/mol): -1452.090966504