Molecule SMILES: CC12OC1C=CC21CN1
Rotational constants A, B, C (GHz): 2.48214, 1.91903, 1.34021
Dipole moment mu (Debye): 1.2237
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 989.3391
Zero-point vibrational energy (Hartree): 0.147786
Internal energy at 0 K (Hartree): -401.91048
Internal energy at 298.15 K (Hartree): -401.902746
Enthalpy at 298.15 K (Hartree): -401.901802
Free energy at 298.15 K (Hartree): -401.942243
Heat capacity at 298.15 K (cal/mol K): 30.867
Atomization energy at 0 K (kcal/mol): -1777.2178121111
Atomization energy at 298.15 K (kcal/mol): -1788.36299946
Atomization enthalpy at 298.15 K (kcal/mol): -1798.438911473
Atomization free energy at 298.15 K (kcal/mol): -1654.271856268