Molecule SMILES: CC1=CC=CCC(O)C1
Rotational constants A, B, C (GHz): 2.08643, 1.52935, 0.92666
Dipole moment mu (Debye): 0.921
Isotropic polarizability alpha (Bohr^3): 89.68
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1293.0484
Zero-point vibrational energy (Hartree): 0.183256
Internal energy at 0 K (Hartree): -387.109899
Internal energy at 298.15 K (Hartree): -387.100878
Enthalpy at 298.15 K (Hartree): -387.099933
Free energy at 298.15 K (Hartree): -387.143548
Heat capacity at 298.15 K (cal/mol K): 34.789
Atomization energy at 0 K (kcal/mol): -2050.616580812
Atomization energy at 298.15 K (kcal/mol): -2063.6204498191
Atomization enthalpy at 298.15 K (kcal/mol): -2075.474722338
Atomization free energy at 298.15 K (kcal/mol): -1909.1057712041