Molecule SMILES: COc1cc(no1)O
Rotational constants A, B, C (GHz): 7.36943, 1.31774, 1.12584
Dipole moment mu (Debye): 1.5576
Isotropic polarizability alpha (Bohr^3): 57.39
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 987.1196
Zero-point vibrational energy (Hartree): 0.09533
Internal energy at 0 K (Hartree): -435.724761
Internal energy at 298.15 K (Hartree): -435.717545
Enthalpy at 298.15 K (Hartree): -435.7166
Free energy at 298.15 K (Hartree): -435.756504
Heat capacity at 298.15 K (cal/mol K): 25.868
Atomization energy at 0 K (kcal/mol): -1291.8590533901
Atomization energy at 298.15 K (kcal/mol): -1298.884644154
Atomization enthalpy at 298.15 K (kcal/mol): -1305.995576142
Atomization free energy at 298.15 K (kcal/mol): -1204.257541972