Molecule SMILES: CCOc1c[nH]c(n1)C
Rotational constants A, B, C (GHz): 4.40922, 0.88772, 0.7493
Dipole moment mu (Debye): 2.5533
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.1858
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1542.6298
Zero-point vibrational energy (Hartree): 0.158902
Internal energy at 0 K (Hartree): -419.25397
Internal energy at 298.15 K (Hartree): -419.244331
Enthalpy at 298.15 K (Hartree): -419.243387
Free energy at 298.15 K (Hartree): -419.290005
Heat capacity at 298.15 K (cal/mol K): 33.975
Atomization energy at 0 K (kcal/mol): -1843.814087263
Atomization energy at 298.15 K (kcal/mol): -1854.651795202
Atomization enthalpy at 298.15 K (kcal/mol): -1865.32070322
Atomization free energy at 298.15 K (kcal/mol): -1716.555262063