Molecule SMILES: CC1=CC(O)CC11CC1
Rotational constants A, B, C (GHz): 2.44339, 1.43661, 1.07399
Dipole moment mu (Debye): 2.0926
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1204.0896
Zero-point vibrational energy (Hartree): 0.182523
Internal energy at 0 K (Hartree): -387.09546
Internal energy at 298.15 K (Hartree): -387.086487
Enthalpy at 298.15 K (Hartree): -387.085543
Free energy at 298.15 K (Hartree): -387.128989
Heat capacity at 298.15 K (cal/mol K): 35.001
Atomization energy at 0 K (kcal/mol): -2041.5559783611
Atomization energy at 298.15 K (kcal/mol): -2054.5899678
Atomization enthalpy at 298.15 K (kcal/mol): -2066.444867828
Atomization free energy at 298.15 K (kcal/mol): -1899.969867673