Molecule SMILES: COC12CN3C1C=CC23
Rotational constants A, B, C (GHz): 3.03094, 1.61724, 1.37881
Dipole moment mu (Debye): 1.7429
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 996.7592
Zero-point vibrational energy (Hartree): 0.148311
Internal energy at 0 K (Hartree): -401.857846
Internal energy at 298.15 K (Hartree): -401.8504
Enthalpy at 298.15 K (Hartree): -401.849455
Free energy at 298.15 K (Hartree): -401.889895
Heat capacity at 298.15 K (cal/mol K): 29.246
Atomization energy at 0 K (kcal/mol): -1744.189503405
Atomization energy at 298.15 K (kcal/mol): -1755.515413346
Atomization enthalpy at 298.15 K (kcal/mol): -1765.59069785
Atomization free energy at 298.15 K (kcal/mol): -1621.4230151361