Molecule SMILES: CC1CC=CC=CCO1
Rotational constants A, B, C (GHz): 2.4184, 1.50591, 1.09284
Dipole moment mu (Debye): 1.1665
Isotropic polarizability alpha (Bohr^3): 87.15
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1186.3492
Zero-point vibrational energy (Hartree): 0.183799
Internal energy at 0 K (Hartree): -387.090958
Internal energy at 298.15 K (Hartree): -387.082453
Enthalpy at 298.15 K (Hartree): -387.081509
Free energy at 298.15 K (Hartree): -387.123601
Heat capacity at 298.15 K (cal/mol K): 33.543
Atomization energy at 0 K (kcal/mol): -2038.7309328431
Atomization energy at 298.15 K (kcal/mol): -2052.0585964941
Atomization enthalpy at 298.15 K (kcal/mol): -2063.913496522
Atomization free energy at 298.15 K (kcal/mol): -1896.5888491811