Molecule SMILES: CCOc1cc[nH]n1
Rotational constants A, B, C (GHz): 7.30752, 1.17037, 1.02166
Dipole moment mu (Debye): 1.6119
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1132.9023
Zero-point vibrational energy (Hartree): 0.131812
Internal energy at 0 K (Hartree): -379.940701
Internal energy at 298.15 K (Hartree): -379.933023
Enthalpy at 298.15 K (Hartree): -379.932079
Free energy at 298.15 K (Hartree): -379.973158
Heat capacity at 298.15 K (cal/mol K): 27.788
Atomization energy at 0 K (kcal/mol): -1551.425641204
Atomization energy at 298.15 K (kcal/mol): -1560.827608551
Atomization enthalpy at 298.15 K (kcal/mol): -1569.718156063
Atomization free energy at 298.15 K (kcal/mol): -1444.419668979