Molecule SMILES: Cc1cc(oc1)CCO
Rotational constants A, B, C (GHz): 5.54651, 0.73671, 0.68721
Dipole moment mu (Debye): 1.3801
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1659.4868
Zero-point vibrational energy (Hartree): 0.158657
Internal energy at 0 K (Hartree): -423.058958
Internal energy at 298.15 K (Hartree): -423.0495
Enthalpy at 298.15 K (Hartree): -423.048556
Free energy at 298.15 K (Hartree): -423.094066
Heat capacity at 298.15 K (cal/mol K): 33.817
Atomization energy at 0 K (kcal/mol): -1882.3174119941
Atomization energy at 298.15 K (kcal/mol): -1893.2693265711
Atomization enthalpy at 298.15 K (kcal/mol): -1903.938234589
Atomization free energy at 298.15 K (kcal/mol): -1754.837076117