Molecule SMILES: Cc1ccoc1CCO
Rotational constants A, B, C (GHz): 2.96013, 1.01084, 0.79623
Dipole moment mu (Debye): 1.3348
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1440.3095
Zero-point vibrational energy (Hartree): 0.158649
Internal energy at 0 K (Hartree): -423.058096
Internal energy at 298.15 K (Hartree): -423.04865
Enthalpy at 298.15 K (Hartree): -423.047706
Free energy at 298.15 K (Hartree): -423.093324
Heat capacity at 298.15 K (cal/mol K): 33.798
Atomization energy at 0 K (kcal/mol): -1881.776499236
Atomization energy at 298.15 K (kcal/mol): -1892.7359439211
Atomization enthalpy at 298.15 K (kcal/mol): -1903.4048519391
Atomization free energy at 298.15 K (kcal/mol): -1754.3714644391