Molecule SMILES: CC1CC1CC1CO1
Rotational constants A, B, C (GHz): 5.35076, 0.97792, 0.91174
Dipole moment mu (Debye): 1.6974
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0933
HOMO-LUMO gap (Hartree): 0.3513
Electronic spatial extent r2 (Bohr^2): 1324.7357
Zero-point vibrational energy (Hartree): 0.17622
Internal energy at 0 K (Hartree): -348.97084
Internal energy at 298.15 K (Hartree): -348.962165
Enthalpy at 298.15 K (Hartree): -348.961221
Free energy at 298.15 K (Hartree): -349.00478
Heat capacity at 298.15 K (cal/mol K): 31.675
Atomization energy at 0 K (kcal/mol): -1867.2038577291
Atomization energy at 298.15 K (kcal/mol): -1879.5356645971
Atomization enthalpy at 298.15 K (kcal/mol): -1890.798196129
Atomization free energy at 298.15 K (kcal/mol): -1735.002771645