Molecule SMILES: CC1=CC(CC#N)OC1
Rotational constants A, B, C (GHz): 5.1579, 0.85227, 0.77235
Dipole moment mu (Debye): 5.9455
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1465.4986
Zero-point vibrational energy (Hartree): 0.147008
Internal energy at 0 K (Hartree): -401.975302
Internal energy at 298.15 K (Hartree): -401.966289
Enthalpy at 298.15 K (Hartree): -401.965345
Free energy at 298.15 K (Hartree): -402.009811
Heat capacity at 298.15 K (cal/mol K): 32.202
Atomization energy at 0 K (kcal/mol): -1817.8942005091
Atomization energy at 298.15 K (kcal/mol): -1828.2368038471
Atomization enthalpy at 298.15 K (kcal/mol): -1838.31271586
Atomization free energy at 298.15 K (kcal/mol): -1696.6713843801