Molecule SMILES: Cc1cc(co1)O
Rotational constants A, B, C (GHz): 7.3351, 1.98909, 1.58013
Dipole moment mu (Debye): 2.07
Isotropic polarizability alpha (Bohr^3): 56.37
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 745.1526
Zero-point vibrational energy (Hartree): 0.101451
Internal energy at 0 K (Hartree): -344.482088
Internal energy at 298.15 K (Hartree): -344.475321
Enthalpy at 298.15 K (Hartree): -344.474377
Free energy at 298.15 K (Hartree): -344.51269
Heat capacity at 298.15 K (cal/mol K): 24.408
Atomization energy at 0 K (kcal/mol): -1328.707636888
Atomization energy at 298.15 K (kcal/mol): -1336.0156067021
Atomization enthalpy at 298.15 K (kcal/mol): -1343.127793708
Atomization free energy at 298.15 K (kcal/mol): -1243.3959058111