Molecule SMILES: CCc1cc(oc1)CO
Rotational constants A, B, C (GHz): 3.43809, 0.9107, 0.76579
Dipole moment mu (Debye): 1.4856
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1518.4554
Zero-point vibrational energy (Hartree): 0.158979
Internal energy at 0 K (Hartree): -423.056043
Internal energy at 298.15 K (Hartree): -423.046742
Enthalpy at 298.15 K (Hartree): -423.045798
Free energy at 298.15 K (Hartree): -423.091199
Heat capacity at 298.15 K (cal/mol K): 33.555
Atomization energy at 0 K (kcal/mol): -1880.4882232591
Atomization energy at 298.15 K (kcal/mol): -1891.538656749
Atomization enthalpy at 298.15 K (kcal/mol): -1902.207564767
Atomization free energy at 298.15 K (kcal/mol): -1753.038007814