Molecule SMILES: CC1=CCC(CCO)C1
Rotational constants A, B, C (GHz): 5.00852, 0.68876, 0.62881
Dipole moment mu (Debye): 1.1796
Isotropic polarizability alpha (Bohr^3): 88.71
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1818.5806
Zero-point vibrational energy (Hartree): 0.205477
Internal energy at 0 K (Hartree): -388.309215
Internal energy at 298.15 K (Hartree): -388.29918
Enthalpy at 298.15 K (Hartree): -388.298236
Free energy at 298.15 K (Hartree): -388.344579
Heat capacity at 298.15 K (cal/mol K): 37.006
Atomization energy at 0 K (kcal/mol): -2175.3465447421
Atomization energy at 298.15 K (kcal/mol): -2189.4912251111
Atomization enthalpy at 298.15 K (kcal/mol): -2202.532117149
Atomization free energy at 298.15 K (kcal/mol): -2021.5409512971