Molecule SMILES: CCc1ccoc1OC
Rotational constants A, B, C (GHz): 2.3079, 1.37492, 0.92592
Dipole moment mu (Debye): 1.0229
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1306.2908
Zero-point vibrational energy (Hartree): 0.158395
Internal energy at 0 K (Hartree): -423.050298
Internal energy at 298.15 K (Hartree): -423.040872
Enthalpy at 298.15 K (Hartree): -423.039928
Free energy at 298.15 K (Hartree): -423.085845
Heat capacity at 298.15 K (cal/mol K): 33.474
Atomization energy at 0 K (kcal/mol): -1876.8831840541
Atomization energy at 298.15 K (kcal/mol): -1887.855178919
Atomization enthalpy at 298.15 K (kcal/mol): -1898.524086937
Atomization free energy at 298.15 K (kcal/mol): -1749.678324628