Molecule SMILES: CCOc1ccc[nH]1
Rotational constants A, B, C (GHz): 7.09838, 1.14263, 0.99651
Dipole moment mu (Debye): 1.4371
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.1787
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1171.39
Zero-point vibrational energy (Hartree): 0.142953
Internal energy at 0 K (Hartree): -363.893269
Internal energy at 298.15 K (Hartree): -363.885314
Enthalpy at 298.15 K (Hartree): -363.88437
Free energy at 298.15 K (Hartree): -363.925972
Heat capacity at 298.15 K (cal/mol K): 29.253
Atomization energy at 0 K (kcal/mol): -1670.26580566
Atomization energy at 298.15 K (kcal/mol): -1680.383133267
Atomization enthalpy at 298.15 K (kcal/mol): -1689.866676784
Atomization free energy at 298.15 K (kcal/mol): -1557.036826682