Molecule SMILES: CCOc1ccon1
Rotational constants A, B, C (GHz): 7.43886, 1.16616, 1.02099
Dipole moment mu (Debye): 1.7452
Isotropic polarizability alpha (Bohr^3): 63.79
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1118.2572
Zero-point vibrational energy (Hartree): 0.118981
Internal energy at 0 K (Hartree): -399.791933
Internal energy at 298.15 K (Hartree): -399.78456
Enthalpy at 298.15 K (Hartree): -399.783616
Free energy at 298.15 K (Hartree): -399.824189
Heat capacity at 298.15 K (cal/mol K): 26.414
Atomization energy at 0 K (kcal/mol): -1470.343320787
Atomization energy at 298.15 K (kcal/mol): -1479.048125635
Atomization enthalpy at 298.15 K (kcal/mol): -1487.345677142
Atomization free energy at 298.15 K (kcal/mol): -1369.948783386